Citation:
SHEN Kun, PENG Jun-Mei, LI Wan, YAN Xiao-Wei, HU Ai-Xi. Synthesis, Crystal Structure and Antitumor Activity of N-(4-tert-butyl-5-(4-chlorobenzyl)thiazol-2-yl)-2,6-difluorobenzamide[J]. Chinese Journal of Structural Chemistry,
2014, 33(6): 855-858.
Synthesis, Crystal Structure and Antitumor Activity of N-(4-tert-butyl-5-(4-chlorobenzyl)thiazol-2-yl)-2,6-difluorobenzamide
摘要:
The title compound was synthesized by the reaction of 4-tert-butyl-5-(4-chlorobenzyl)-2-aminothiazole with 2,6-difluorobenzoic acid. The crystal structure of the title compound, C21H19ClF2N2OS, was determined by single-crystal X-ray diffraction. The crystal belongs to the triclinic system, space group Pbca with a=12.6479(13), b=13.1204(13), c=14.1341(15)Å, Z=4, V=2011.5(4)Å3, Mr=420.89, Dc=1.390 g/cm3, S=1.023, μ=0.326 mm-1, F(000)=872, the final R=0.0365 and wR=0.0880 for 6101 observed reflections (I>2σ(I)), and R=0.0507, wR=0.0978 for 7779 independent reflections. X-ray crystal structure displays that the hydrogen bonding interactions observed link the molecules to form a dimeric unit. The preliminary biological test of the title compound shows good antitumor activity, with IC50 of 0.046 μmol/mL against the Hela cell line.
English
Synthesis, Crystal Structure and Antitumor Activity of N-(4-tert-butyl-5-(4-chlorobenzyl)thiazol-2-yl)-2,6-difluorobenzamide
Abstract:
The title compound was synthesized by the reaction of 4-tert-butyl-5-(4-chlorobenzyl)-2-aminothiazole with 2,6-difluorobenzoic acid. The crystal structure of the title compound, C21H19ClF2N2OS, was determined by single-crystal X-ray diffraction. The crystal belongs to the triclinic system, space group Pbca with a=12.6479(13), b=13.1204(13), c=14.1341(15)Å, Z=4, V=2011.5(4)Å3, Mr=420.89, Dc=1.390 g/cm3, S=1.023, μ=0.326 mm-1, F(000)=872, the final R=0.0365 and wR=0.0880 for 6101 observed reflections (I>2σ(I)), and R=0.0507, wR=0.0978 for 7779 independent reflections. X-ray crystal structure displays that the hydrogen bonding interactions observed link the molecules to form a dimeric unit. The preliminary biological test of the title compound shows good antitumor activity, with IC50 of 0.046 μmol/mL against the Hela cell line.
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