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The title compound N-[5-(benzylthio)-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide(C_(16)H_(12)ClN_3OS_2, M_r = 361.86) was designed and synthesized as anticancer agent, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to triclinic, space group P1 with a = 5.7417(10), b = 9.8057(17), c = 14.330(3) ?, a = 91.987(3), b = 97.154(3), γ = 93.402(3)°, V = 798.4(2) ?~3, Z = 2, D_c = 1.505 g/cm~3, μ = 0.507 mm~(-1), F(000) = 372, the final R = 0.0481 and wR = 0.1290 for 2064 observed reflections with I > 2s(I). In the crystal packing, the molecules form stacks by a three-dimensional framework, which results from intermolecular N(1)-H(1)···N(2) and C(5)-H(5)···N(3) hydrogen bonds together with π-π stacking interactions between the thiadiazole and chlorobenzene rings. The title compound was found to exhibit more potent in vitro antitumor activities against the four tested cancer cell lines than sorafenib.
The title compound N- [5- (benzylthio) -1,3,4-thiadiazol-2-yl] -4-chlorobenzamide was designed and synthesized as anticancer agent (C 16 H 12 ClN 3 O 3, M_r = 361.86) , and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to triclinic, space group P1 with a = 5.7417 (10), b = 9.8057 (17), c = 14.330 (3) 91.987 (3), b = 97.154 (3), γ = 93.402 (3) °, V = 798.4 (2) Å ~ 3, Z = 2, D_c = 1.505 g / cm ~ 3 and μ = 0.507 mm ~ 1), F (000) = 372, the final R = 0.0481 and wR = 0.1290 for 2064 observed reflections with I> 2s (I). In the crystal packing, the molecules form stacks by a three-dimensional framework, which results from intermolecular N (1) -H (1) ··· N (2) and C (5) -H (5) ··· N (3) hydrogen bonds together with π-π stacking interactions between the thiadiazole and chlorobenzene rings. The title compound was found to exhibit more potent in vitro antitumor activities against the four tested cancer cell lines than sorafenib.