(5Z)-5-[(2-bromo-5-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one

• ChemBase编号: 311701
• 分子式: C12H11BrN2O2S
• 平均质量: 327.19694
• 单一同位素质量: 325.9724606
• SMILES: N1C(=N)S/C(=C\c2c(ccc(c2)OCC)Br)/C1=O
• Canonical SMILES: CCOc1cc(/C=C/2\SC(=N)NC2=O)c(cc1)Br
• InChI: InChI=1S/C12H11BrN2O2S/c1-2-17-8-3-4-9(13)7(5-8)6-10-11(16)15-12(14)18-10/h3-6H,2H2,1H3,(H2,14,15,16)/b10-6-
• InChIKey: RYHFNPZVJJOWFP-POHAHGRESA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-5-[(2-bromo-5-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
• IUPAC传统名: (5Z)-5-[(2-bromo-5-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
• 别名: (5Z)-5-(2-bromo-5-ethoxybenzylidene)-2-imino-1,3-thiazolidin-4-one

登记号

• CAS号: 430464-20-3
• MDL号: MFCD20503009

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8304608
• LogD (pH = 7.4): 2.8302708
• Log P: 2.83051
• 摩尔折射率: 87.5276 cm^3
• 极化性: 29.022318 Å^3
• 极化表面积: 62.18 Å^2