Synthesis, Crystal Structure and Antitumor Activity of 4-tert-Butyl-N-(2-fluorophenyl)-5-(1H-1,2,4-triazol-1-yl)-thiazol-2-amine

The title compound has been synthesized by the reaction of 1-bromo-3,3-dimethyl-1- (1H-1,2,4-triazol-1-yl)butan-2-one with 1-(2-fluorophenyl)thiourea, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to the orthorhombic system, space group Pbca with a = 15.2568(6), b = 12.1533(5), c = 16.7307(7) angstrom, Z = 8, V = 3102.2(2) angstrom(3), M-r = 317.39, D-c = 1.359 g/cm(3), S = 1.05, mu = 0.223 mm(-1), F(000) = 1328, the final R = 0.034 and wR = 0.097 for 2590 observed reflections (I > 2 sigma(I)). X-ray crystal structure presents the intramolecular N-H center dot center dot center dot N hydrogen bond, which plays an important role in stabilizing the crystal structure. In addition, the preliminary biological test on the title compound shows good antitumor activity, with IC50 of 0.122 mu mol/mL against the Hela cell line.