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

• ChemBase编号: 311109
• 分子式: C12H10BrNO3S2
• 平均质量: 360.2467
• 单一同位素质量: 358.92854719
• SMILES: N1(C(=S)S/C(=C/c2c(c(cc(c2)Br)OC)O)/C1=O)C
• Canonical SMILES: COc1cc(Br)cc(c1O)/C=C\1/SC(=S)N(C1=O)C
• InChI: InChI=1S/C12H10BrNO3S2/c1-14-11(16)9(19-12(14)18)4-6-3-7(13)5-8(17-2)10(6)15/h3-5,15H,1-2H3/b9-4+
• InChIKey: SGQRPWKSBNPINH-RUDMXATFSA-N

名称和登记号

名称

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

登记号

• CAS号: 326019-49-2
• MDL号: MFCD00617414

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2709317
• LogD (pH = 7.4): 3.2640162
• Log P: 3.2710207
• 摩尔折射率: 85.1755 cm^3
• 极化性: 32.32959 Å^3
• 极化表面积: 49.77 Å^2