Citation:
ZONG Guang-Ning, LI Feng-Yun, FAN Zhi-Jin, MAO Wu-Tao, SONG Hai-Bin, CHEN Lai, ZHU Yu-Jie, XU Jing-Hua, SONG Yin-Qi, WANG Jia-Ran. Synthesis, Crystal Structure and Biological Activity of 2-(3,4-Dichloroisothiazol-5-yl)-4-(trifluoromethyl)-4,5-dihydrothiazol-4-yl-3-methylbenzoate[J]. Chinese Journal of Structural Chemistry,
2015, 34(6): 871-878.
doi:
10.14102/j.cnki.0254-5861.2011-0598
Synthesis, Crystal Structure and Biological Activity of 2-(3,4-Dichloroisothiazol-5-yl)-4-(trifluoromethyl)-4,5-dihydrothiazol-4-yl-3-methylbenzoate
摘要:
The title compound diethyl 2-(3,4-dichloroisothiazol-5-yl)-4-(trifluoromethyl)-4,5-dihydrothiazol-4-yl-3-methylbenzoate (C15H9Cl2F3N2O2S2, Mr=441.26) was prepared from methyl 3,4-dichloroisothiazole-5-carboxylate as the starting material by four steps of reaction. Its structure was characterized by IR, 1H-NMR, 13C-NMR, EA and single-crystal X-ray diffraction. The crystal of the title compound belongs to the monoclinic system, space group P21/c with a=8.8437(18), b=16.128(3), c=12.305(3) Å, β=91.68(3)°, V=1754.4(6) Å3, Z=4, Dc=1.671 g/cm3, μ(MoKa)=0.71073 mm-1, F(000)=888, R=0.0384 and wR=0.0778. Weak π-π interactions occur between the isothiazole rings and phenyl rings of adjacent molecules to form a one-dimensional chain and stabilize the crystal structure. Bioassay indicates that the title compound has good activity against the fungi and TMV tested.
English
Synthesis, Crystal Structure and Biological Activity of 2-(3,4-Dichloroisothiazol-5-yl)-4-(trifluoromethyl)-4,5-dihydrothiazol-4-yl-3-methylbenzoate
Abstract:
The title compound diethyl 2-(3,4-dichloroisothiazol-5-yl)-4-(trifluoromethyl)-4,5-dihydrothiazol-4-yl-3-methylbenzoate (C15H9Cl2F3N2O2S2, Mr=441.26) was prepared from methyl 3,4-dichloroisothiazole-5-carboxylate as the starting material by four steps of reaction. Its structure was characterized by IR, 1H-NMR, 13C-NMR, EA and single-crystal X-ray diffraction. The crystal of the title compound belongs to the monoclinic system, space group P21/c with a=8.8437(18), b=16.128(3), c=12.305(3) Å, β=91.68(3)°, V=1754.4(6) Å3, Z=4, Dc=1.671 g/cm3, μ(MoKa)=0.71073 mm-1, F(000)=888, R=0.0384 and wR=0.0778. Weak π-π interactions occur between the isothiazole rings and phenyl rings of adjacent molecules to form a one-dimensional chain and stabilize the crystal structure. Bioassay indicates that the title compound has good activity against the fungi and TMV tested.
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Key words:
- isothiazole
- / 4,5-dihydrothiazole
- / synthesis
- / crystal structure
- / biological activity
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