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

• ChemBase编号: 311188
• 分子式: C13H13NO3S2
• 平均质量: 295.37722
• 单一同位素质量: 295.03368528
• SMILES: N1(C(=S)S/C(=C\c2c(c(OCC)ccc2)O)/C1=O)C
• Canonical SMILES: CCOc1cccc(c1O)/C=C/1\SC(=S)N(C1=O)C
• InChI: InChI=1S/C13H13NO3S2/c1-3-17-9-6-4-5-8(11(9)15)7-10-12(16)14(2)13(18)19-10/h4-7,15H,3H2,1-2H3/b10-7-
• InChIKey: IPUWSWJKHFNHHA-YFHOEESVSA-N

名称和登记号

名称

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

登记号

• CAS号: 402932-19-8
• MDL号: MFCD01361118

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8590422
• LogD (pH = 7.4): 2.85639
• Log P: 2.859076
• 摩尔折射率: 82.3013 cm^3
• 极化性: 31.356358 Å^3
• 极化表面积: 49.77 Å^2