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

• ChemBase编号: 310780
• 分子式: C11H8BrNO3S2
• 平均质量: 346.22012
• 单一同位素质量: 344.91289712
• SMILES: N1C(=S)S/C(=C\c2c(c(cc(c2)OC)Br)O)/C1=O
• Canonical SMILES: COc1cc(/C=C/2\SC(=S)NC2=O)c(c(c1)Br)O
• InChI: InChI=1S/C11H8BrNO3S2/c1-16-6-2-5(9(14)7(12)4-6)3-8-10(15)13-11(17)18-8/h2-4,14H,1H3,(H,13,15,17)/b8-3-
• InChIKey: NEHKSLXTGXFCJD-BAQGIRSFSA-N

名称和登记号

名称

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

登记号

• CAS号: 331711-38-7
• MDL号: MFCD20502977

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0420485
• LogD (pH = 7.4): 2.7358916
• Log P: 3.0473447
• 摩尔折射率: 80.2788 cm^3
• 极化性: 30.513664 Å^3
• 极化表面积: 58.56 Å^2