(4Z)-4-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-(methylsulfanyl)-4,5-dihydro-1,3-thiazol-5-one

• ChemBase编号: 311689
• 分子式: C13H12INO3S2
• 平均质量: 421.27375
• 单一同位素质量: 420.93033325
• SMILES: S1C(=N/C(=C\c2cc(c(c(c2)OC)OC)I)/C1=O)SC
• Canonical SMILES: CSC1=N/C(=C\c2cc(I)c(c(c2)OC)OC)/C(=O)S1
• InChI: InChI=1S/C13H12INO3S2/c1-17-10-6-7(4-8(14)11(10)18-2)5-9-12(16)20-13(15-9)19-3/h4-6H,1-3H3/b9-5-
• InChIKey: CUTNTQFMSBPNGS-UITAMQMPSA-N

名称和登记号

名称

• IUPAC标准名: (4Z)-4-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-(methylsulfanyl)-4,5-dihydro-1,3-thiazol-5-one
• IUPAC传统名: (4Z)-4-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-(methylsulfanyl)-1,3-thiazol-5-one
• 别名: (4Z)-4-(3-iodo-4,5-dimethoxybenzylidene)-2-(methylthio)-1,3-thiazol-5(4H)-one

登记号

• CAS号: 430450-90-1
• MDL号: MFCD02376571

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4170218
• LogD (pH = 7.4): 4.4170218
• Log P: 4.4170218
• 摩尔折射率: 93.8096 cm^3
• 极化性: 35.87076 Å^3
• 极化表面积: 47.89 Å^2