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

• ChemBase编号: 311169
• 分子式: C10H6BrNOS2
• 平均质量: 300.19474
• 单一同位素质量: 298.90741782
• SMILES: N1C(=S)S/C(=C\c2c(Br)cccc2)/C1=O
• Canonical SMILES: S=C1NC(=O)/C(=C/c2ccccc2Br)/S1
• InChI: InChI=1S/C10H6BrNOS2/c11-7-4-2-1-3-6(7)5-8-9(13)12-10(14)15-8/h1-5H,(H,12,13,14)/b8-5-
• InChIKey: HCQIPSCNDYWABJ-YVMONPNESA-N

名称和登记号

名称

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

登记号

• CAS号: 5503-75-3
• MDL号: MFCD04054552

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.504136
• LogD (pH = 7.4): 3.25099
• Log P: 3.5085812
• 摩尔折射率: 71.8347 cm^3
• 极化性: 27.287607 Å^3
• 极化表面积: 29.1 Å^2