2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-{[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl}-1,3-thiazolidin-4-one

• ChemBase编号: 96524
• 分子式: C18H9Cl4F6NOS
• 平均质量: 543.1375792
• 单一同位素质量: 540.90631495
• SMILES: N1(C(c2c(cc(cc2Cl)C(F)(F)F)Cl)SCC1=O)Cc1c(cc(cc1Cl)C(F)(F)F)Cl
• Canonical SMILES: Clc1cc(cc(c1CN1C(=O)CSC1c1c(Cl)cc(cc1Cl)C(F)(F)F)Cl)C(F)(F)F
• InChI: InChI=1S/C18H9Cl4F6NOS/c19-10-1-7(17(23,24)25)2-11(20)9(10)5-29-14(30)6-31-16(29)15-12(21)3-8(4-13(15)22)18(26,27)28/h1-4,16H,5-6H2
• InChIKey: TZPATTGBNKPYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-{[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl}-1,3-thiazolidin-4-one
• IUPAC传统名: 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-{[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl}-1,3-thiazolidin-4-one
• 别名: 3-[2,6-dichloro-4-(trifluoromethyl)benzyl]-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,3-thiazolan-4-one

登记号

• MDL号: MFCD02180694
• PubChem SID: 162083173
• PubChem CID: 2781653

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.4177747
• LogD (pH = 7.4): 7.4177747
• Log P: 7.4177747
• 摩尔折射率: 110.1409 cm^3
• 极化性: 41.18684 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false