4-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid

• ChemBase编号: 228816
• 分子式: C17H19NO6S2
• 平均质量: 397.46586
• 单一同位素质量: 397.06537933
• SMILES: N1(C(=S)S/C(=C\c2cc(c(c(c2)OC)OC)OC)/C1=O)CCCC(=O)O
• Canonical SMILES: COc1cc(/C=C/2\SC(=S)N(C2=O)CCCC(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C17H19NO6S2/c1-22-11-7-10(8-12(23-2)15(11)24-3)9-13-16(21)18(17(25)26-13)6-4-5-14(19)20/h7-9H,4-6H2,1-3H3,(H,19,20)/b13-9-
• InChIKey: QLCIOGTYGQXGSC-LCYFTJDESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid
• IUPAC传统名: 4-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid
• 别名: 4-[4-Oxo-2-thioxo-5-(3,4,5-trimethoxy-benzylidene)-thiazolidin-3-yl]-butyric acid

登记号

• MDL号: MFCD01472235
• PubChem SID: 164284726
• PubChem CID: 1365944

理论计算性质

• Acid pKa: 4.008444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.99277145
• LogD (pH = 7.4): -0.6600587
• Log P: 2.494148
• 摩尔折射率: 104.0372 cm^3
• 极化性: 40.03265 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%