(5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one

• ChemBase编号: 233431
• 分子式: C17H10Cl2F2N2O2S
• 平均质量: 415.2413064
• 单一同位素质量: 413.98081037
• SMILES: N1(C(=S)N/C(=C\c2c(cc(cc2)Cl)Cl)/C1=O)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)N1C(=S)N/C(=C\c2ccc(cc2Cl)Cl)/C1=O)F
• InChI: InChI=1S/C17H10Cl2F2N2O2S/c18-10-2-1-9(13(19)8-10)7-14-15(24)23(17(26)22-14)11-3-5-12(6-4-11)25-16(20)21/h1-8,16H,(H,22,26)/b14-7-
• InChIKey: VGKTVUSFOUCTOW-AUWJEWJLSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one
• IUPAC传统名: (5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-[4-(difluoromethoxy)phenyl]-2-sulfanylideneimidazolidin-4-one
• 别名: (5Z)-5-(2,4-dichlorobenzylidene)-3-[4-(difluoromethoxy)phenyl]-2-thioxoimidazolidin-4-one

登记号

• MDL号: MFCD03961119
• PubChem SID: 164289341
• PubChem CID: 5678275

理论计算性质

• Acid pKa: 10.726655
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.4261794
• LogD (pH = 7.4): 5.4259806
• Log P: 5.426183
• 摩尔折射率: 100.4744 cm^3
• 极化性: 37.962452 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.691

产品相关信息

• 纯度: 95%