Ethyl 4-(4-chlorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

In the title compound, C14H15ClN2O2S, the tetrahydropyrimidine ring adopts a twisted boat conformation with the carbonyl group in an s-trans conformation with respect to the C C double bond of the six-membered tetrahydropyrimidine ring. The molecular conformation is determined by an intramolecular C-H center dot center dot center dot pi interaction. The crystal structure is further stabilized by intermolecular N-H center dot center dot center dot O molecular chains and centrosymmetric N-H center dot center dot center dot S dimers.

Ethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

In the molecular structure of the title compound, C21H25NO4, the dihydropyridine ring adopts a flattened boat conformation while the cyclohexenone ring is in an envelope conformation. In the crystal structure, molecules are linked into a two-dimensional network parallel to (10 (1) over bar) by N-H center dot center dot center dot O and O-H center dot center dot center dot O hydrogen bonds. The network is generated by R-4(4)(30) and R-4(4)(34) graph-set motifs.

Ethyl 6-chloro-2-oxo-4-phenyl-1,2-dihydroquinoline-3-carboxylate

In the title compound,C18H14ClNO3,the dihydroquinolin-2-one ring system is almost planar (r.m.s.deviation = 0.033 angstrom).The carboxylate plane and the phenyl group are twisted away from the dihydroquinolin-2-one ring system by 50.3(1) and 64.9(1)degrees,respectively.In the crystal structure, inversion-related molecules form R-2(2)(8)dimers via pairs of N-H center dot center dot center dot O hydrogen bonds.

Diethyl 4-(2,4-dichlorophenyl)-2,6-dimethyl 1,4-dihydropyridine-3,5-dicarboxylate

In the title compound, C19H21Cl2NO4, the dihydropyridine ring adopts a flattened boat conformation. The dichlorophenyl ring is oriented almost perpendicular to the planar part of the dihydropyridine ring [dihedral angle = 89.1 (1)degrees]. An intramolecular C-H center dot center dot center dot O hydrogen bond is observed. In the crystal structure, molecules are linked into chains along the b axis by N-H center dot center dot center dot O hydrogen bonds.

2-[(E)-(4-hydroxy-3-methoxybenzylidene)amino]-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

The title compound, C24H24N2O3S, exhibits antifungal and antibacterial properties. The compound crystallizes with two molecules in the asymmetric unit, with one molecule exhibiting 'orientational disorder' in the crystal structure with respect to the cyclohexene ring. The o-toluidine groups in both molecules are noncoplanar with the respective cyclohexene-fused thiophene ring. In both molecules, there is an intramolecular N-H...N hydrogen bond forming a pseudo-six-membered ring which locks the molecular conformation and eliminates conformational flexibility. The crystal structure is stabilized by O-H...O hydrogen bonds; both molecules in the asymmetric unit form independent chains, each such chain consisting of alternating 'ordered' and 'disordered' molecules in the crystal lattice.

1-[2,4,6-Trimethyl-3,5-bis(4-oxopiperidin ylmethyl) benzyl ]piperidin- 4-one

In the structure of the title compound, C27H39N3O3, each of the (4-oxopiperidin-1-yl)methyl residues adopts a flattened chair conformation (with the N and carbonyl groups being oriented to either,side of the central C-4 plane) and they occupy positions approximatelym orthogonal to the central benzene ring [C-benzene-C-C-methylene-N torsion angles 103.4 (2), -104.4 (3) and 71.9 (3)degrees]; further, two of these residues are oriented to one side of the central benzene ring with the third to the other side. In the crystal packing, supramolecular layers in the ab plane are sustained by C-H center dotcenter dot center dot O interactions.

Crystal And Molecular-Structure Of 8-Acetoxy-6-(2,4-Dimethoxy-5-Bromophenyl)-3-Methyl-Tricyclo[5,2,1,03,8 ]Decan-2-One

The crystal and molecular structure has been determined by the heavy-atom method and refined by the least-squares procedure to R= 8"3 % for 2033 photographically observed reflexions. The compound crystallizes in the space group P]" with two molecules in a unit cell of dimensions a = 11"68 + 0-02, b = 12"91 +0"02, c= 10"43+0"02/~, e= 114"7+ 1, fl=90-2+ 1 and 7,= 118.3+ 1 °. The unit cell also contains one molecule of the solvent, benzene. The 'cage' part of the molecule exhibits a large number of elongated bonds and strained internal valency angles. The bridgehead angle in the bicyclic heptane ring system is 89 °. The acetate group at C(16) and the methyl group at C(15) are cis to each other.

Novel organic porous solids with channel and layered structures from 1,3,5-triazine-2,4,6-triaminehexaacetic acid and its calcium salt

Single crystals of a symmetrically substituted molecule, 1,3,5-triazine-2,4,6-triaminehexaacetic acid, (TTHA) and its Ca2+ salt have been synthesized, the analysis of which reveals the existence of novel channel type cavities and helical packing organizations in the crystals.

Synthesis and Antileukemic Activity of 1-((S)-2-Amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)-3-(substituted phenyl)urea Derivatives

Heterocyclic urea derivatives play an important role as anticancer agents because of their good inhibitory activity against receptor tyrosine kinases (RTKs), raf kinases, protein tyrosine kinases (PTKs), and NADH oxidase, which play critical roles in many aspects of tumorigenesis. Benzothiazole moiety constitutes an important scaffold of drugs, possessing several pharmacological functions, mainly the anticancer activity. Based on these interesting properties of benzothiazoles and urea moiety to obtain new biologically active agents, we synthesized a series of novel 1-((S)-2-amino-4,5,6.7-tetrahydrobenzo[d]thiazol-6-yl)-3-(substituted phenyl)urea derivatives and evaluated for their efficacy as antileukemic agents against two human leukemic cell lines (K562 and Reh). These compounds showed good and moderate cytotoxic effect to cancer cell lines tested. Compounds with electron-withdrawing chloro and fluoro substituents on phenyl ring showed good activity and compounds with electron-donating methoxy group showed moderate activity. Compound with electron-withdrawing dichloro substitution on phenyl ring of aryl urea showed good activity. Further, lactate dehydrogenase (LDH) assay, flow cytometric analysis of annexin V-FITC/propidium iodide (PI) double staining and DNA fragmentation studies showed that compound with dichloro substitution on phenyl ring of aryl urea can induce apoptosis.

Synthesis and biological evaluation of novel 2-aralkyl-5-substituted-6-(4 `-fluorophenyl)-imidazo2,1-b]1,3,4]thiadiazole derivatives as potent anticancer agents

Levamisole, the imidazo2,1-b]thiazole derivative has been reported as a potential antitumor agent. In the present study, we synthesized, characterized and evaluated biological activity of its novel analogues with substitution in the aralkyl group and on imidazothiadiazole molecules with same chemical backbone but different side chains namely 2-aralkyl-6-(4'-fluorophenyl)-imidazo2,1-b]1,3,4]thiadiazoles (SCR1), 2-aralkyl-5-bromo-6-(4'-fluorophenyl)-imidazo2,1-b]1,3,4]-thiadiaz oles (SCR2), 2-aralkyl-5-formyl-6-(4'-fluorophenyl)-imidazo2,1-b]1,3,4]-thiadia zoles (SCR3) and 2-aralkyl-5-thiocyanato-6-(4'-fluorophenyl)-imidazo2,1-b]1,3,4]-th iadiazoles (SCR4) on leukemia cells. The cytotoxic studies showed that 3a, 4a, and 4c exhibited strong cytotoxicity while others had moderate cytotoxicity. Among these we chose 4a (IC50, 8 mu M) for understanding its mechanism of cytotoxicity. FACS analysis in conjunction with mitochondrial membrane potential and DNA fragmentation studies indicated that 4a induced apoptosis without cell cycle arrest suggesting that it could be used as a potential chemotherapeutic agent. (C) 2011 Elsevier Masson SAS. All rights reserved.

Structure of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl 1,10-ditosylate by X-ray crystallography and F-19-NMR spectroscopy

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl 1,10-ditosylate and its precursors were synthesized and characterized by H-1- and F-19-NMR spectroscopic methods and X-ray crystallography. These compounds are building blocks for the syntheses of the surfactants containing polyperfluoromethylene spacer. The molecule has extended all-trans conformation with molecular symmetry (1) over bar (C-i). There is a reasonably strong C-H ... O interaction in the crystal and there are two F ... F intermolecular contact distances less than the sum of van der Waals radii. (C) 1999 Elsevier Science B.V. All rights reserved.

Ethyl 6-methyl-2-sulfanylidene-4-[4(trifluoromethyl)phenyl]-1,2,3,4-tetrahyd ropyrimidine-5-carboxylate

The title compound, C(15)H(15)F(3)N(2)O(2)S, adopts a conformation with an intramolecular C-H center dot center dot center dot pi interaction. The dihedral angles between the planes of the 4-(trifluoromethyl) phenyl and ester groups with the plane of the six-membered tetrahydropyrimidine ring are 81.8 (1) and 16.0 (1)degrees, respectively. In the crystal structure, intermolecular N-H center dot center dot center dot S hydrogen bonds link pairs of molecules into dimers and N-H center dot center dot center dot O interactions generate hydrogen-bonded molecular chains along the crystallographic a axis.

2-(4-Chlorobenzyl)-6-arylimidazo2,1-b]1,3,4]thiadiazoles: Synthesis, cytotoxic activity and mechanism of action

The cytotoxic activity of a new series of 2-(4'-chlorobenzyl)-5,6-disubstituted imidazo2,1-b]1,3,4]wthiadiazoles against different human and murine cancer cell lines is reported. Among the tested compounds, two derivatives namely 2-(4-chlorobenzyl)-6-(2-oxo-2H-chromen-3-yl)imidazo2,1-1)]1,3,4]th iadiazole-5-carbaldehyde 4i and 2-(4-chlorobenzyl)-6-(2-oxo-2H-chromen-3-ypimidazo2,1-1)]1,3,4]thi adiazol-5-yl thiocyanate 5i emerged as the most potent against all the cell lines. To investigate the mechanism of action, we selected compounds 4i for cell cycle study, analysis of mitochondrial membrane potential and Annexin V-FITC flow cytometric analysis and DNA fragmentation assay. Results showed that 4i induced cytotoxicity by inducing apoptosis without arresting the cell cycle. (C) 2014 Elsevier Masson SAS. All rights reserved.