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

• ChemBase编号: 311512
• 分子式: C12H10BrNO3S2
• 平均质量: 360.2467
• 单一同位素质量: 358.92854719
• SMILES: N1C(=S)S/C(=C\c2c(c(cc(c2)Br)OC)OC)/C1=O
• Canonical SMILES: COc1c(cc(cc1OC)Br)/C=C/1\SC(=S)NC1=O
• InChI: InChI=1S/C12H10BrNO3S2/c1-16-8-5-7(13)3-6(10(8)17-2)4-9-11(15)14-12(18)19-9/h3-5H,1-2H3,(H,14,15,18)/b9-4-
• InChIKey: FHXHFVSXLQIMCW-WTKPLQERSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC传统名: (5Z)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• 别名: (5Z)-5-(5-bromo-2,3-dimethoxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one

登记号

• CAS号: 352694-18-9
• MDL号: MFCD20503002

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1887887
• LogD (pH = 7.4): 2.9354305
• Log P: 3.1932387
• 摩尔折射率: 84.7611 cm^3
• 极化性: 32.395866 Å^3
• 极化表面积: 47.56 Å^2