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

• ChemBase编号: 228814
• 分子式: C15H15NO4S2
• 平均质量: 337.4139
• 单一同位素质量: 337.04424997
• SMILES: N1(C(=S)S/C(=C\c2cc(OC)ccc2)/C1=O)CCCC(=O)O
• Canonical SMILES: COc1cccc(c1)/C=C/1\SC(=S)N(C1=O)CCCC(=O)O
• InChI: InChI=1S/C15H15NO4S2/c1-20-11-5-2-4-10(8-11)9-12-14(19)16(15(21)22-12)7-3-6-13(17)18/h2,4-5,8-9H,3,6-7H2,1H3,(H,17,18)/b12-9-
• InChIKey: NDOYAOFADRKHAN-XFXZXTDPSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01026568
• PubChem SID: 164284724
• PubChem CID: 2032097

理论计算性质

• Acid pKa: 4.050444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3483753
• LogD (pH = 7.4): -0.31993484
• Log P: 2.8094907
• 摩尔折射率: 91.1108 cm^3
• 极化性: 34.95575 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%