(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

• ChemBase编号: 311821
• 分子式: C11H8BrNO4S
• 平均质量: 330.15452
• 单一同位素质量: 328.93574074
• SMILES: N1C(=O)S/C(=C/c2cc(c(c(c2)OC)O)Br)/C1=O
• Canonical SMILES: COc1cc(/C=C\2/SC(=O)NC2=O)cc(c1O)Br
• InChI: InChI=1S/C11H8BrNO4S/c1-17-7-3-5(2-6(12)9(7)14)4-8-10(15)13-11(16)18-8/h2-4,14H,1H3,(H,13,15,16)/b8-4+
• InChIKey: USTNBZBSUSGXFL-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• IUPAC传统名: (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• 别名: (5E)-5-(3-bromo-4-hydroxy-5-methoxybenzylidene)-1,3-thiazolidine-2,4-dione

登记号

• CAS号: 58215-62-6
• MDL号: MFCD02108942

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.154009
• LogD (pH = 7.4): 1.9326633
• Log P: 2.157475
• 摩尔折射率: 72.2879 cm^3
• 极化性: 27.316711 Å^3
• 极化表面积: 75.63 Å^2