(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase编号: 311103
• 分子式: C12H10BrNO2S2
• 平均质量: 344.2473
• 单一同位素质量: 342.93363257
• SMILES: N1(C(=S)S/C(=C/c2c(ccc(c2)Br)O)/C1=O)CC
• Canonical SMILES: CCN1C(=O)/C(=C\c2cc(Br)ccc2O)/SC1=S
• InChI: InChI=1S/C12H10BrNO2S2/c1-2-14-11(16)10(18-12(14)17)6-7-5-8(13)3-4-9(7)15/h3-6,15H,2H2,1H3/b10-6+
• InChIKey: MDYCAIXXSWVPDV-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC传统名: (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• 别名: (5E)-5-(5-bromo-2-hydroxybenzylidene)-3-ethyl-2-thioxo-1,3-thiazolidin-4-one

登记号

• CAS号: 313470-10-9
• MDL号: MFCD01021844

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7852213
• LogD (pH = 7.4): 3.7639153
• Log P: 3.7854998
• 摩尔折射率: 83.4609 cm^3
• 极化性: 31.597134 Å^3
• 极化表面积: 40.54 Å^2