2-chloro-6-(pyridin-2-ylsulfanyl)-4-{4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}pyridine

• ChemBase编号: 96696
• 分子式: C20H11ClF3N3S2
• 平均质量: 449.8996496
• 单一同位素质量: 449.00350171
• SMILES: n1c(c2cc(nc(c2)Sc2ncccc2)Cl)scc1c1cccc(c1)C(F)(F)F
• Canonical SMILES: Clc1nc(Sc2ccccn2)cc(c1)c1scc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H11ClF3N3S2/c21-16-9-13(10-18(27-16)29-17-6-1-2-7-25-17)19-26-15(11-28-19)12-4-3-5-14(8-12)20(22,23)24/h1-11H
• InChIKey: CIWGAHOGELTZOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-(pyridin-2-ylsulfanyl)-4-{4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}pyridine
• IUPAC传统名: 2-chloro-6-(pyridin-2-ylsulfanyl)-4-{4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}pyridine
• 别名: 2-[2-chloro-6-(2-pyridylthio)-4-pyridyl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole

登记号

• MDL号: MFCD00221356
• PubChem SID: 162083345
• PubChem CID: 2781932

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.3339415
• LogD (pH = 7.4): 7.3342705
• Log P: 7.334275
• 摩尔折射率: 121.9693 cm^3
• 极化性: 43.08951 Å^3
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false