3-chloro-5-[4-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)phenyl]-1,2-thiazole-4-carbonitrile

• ChemBase编号: 95935
• 分子式: C18H10ClF3N2S2
• 平均质量: 410.8636096
• 单一同位素质量: 409.99260267
• SMILES: s1c(c(c(n1)Cl)C#N)c1ccc(cc1)CSc1cccc(c1)C(F)(F)F
• Canonical SMILES: N#Cc1c(Cl)nsc1c1ccc(cc1)CSc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H10ClF3N2S2/c19-17-15(9-23)16(26-24-17)12-6-4-11(5-7-12)10-25-14-3-1-2-13(8-14)18(20,21)22/h1-8H,10H2
• InChIKey: JEIBKOUNSIRURO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[4-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)phenyl]-1,2-thiazole-4-carbonitrile
• IUPAC传统名: 3-chloro-5-[4-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)phenyl]-1,2-thiazole-4-carbonitrile
• 别名: 3-chloro-5-[4-({[3-(trifluoromethyl)phenyl]thio}methyl)phenyl]isothiazole-4-carbonitrile

登记号

• MDL号: MFCD01566511
• PubChem SID: 162082584
• PubChem CID: 616290

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.393869
• LogD (pH = 7.4): 6.3938694
• Log P: 6.3938694
• 摩尔折射率: 101.9014 cm^3
• 极化性: 38.357784 Å^3
• 极化表面积: 36.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false