2-cyano-2-{3-ethyl-4-oxo-5-[(phenylamino)methylidene]-1,3-thiazolidin-2-ylidene}acetic acid

• ChemBase编号: 795995
• 分子式: C15H13N3O3S
• 平均质量: 315.34702
• 单一同位素质量: 315.06776229
• SMILES: C(=c1sc(=CNc2ccccc2)c(=O)n1CC)(C(=O)O)C#N
• Canonical SMILES: CCn1c(=C(C(=O)O)C#N)sc(=CNc2ccccc2)c1=O
• InChI: InChI=1S/C15H13N3O3S/c1-2-18-13(19)12(9-17-10-6-4-3-5-7-10)22-14(18)11(8-16)15(20)21/h3-7,9,17H,2H2,1H3,(H,20,21)
• InChIKey: SWLRONFWCBZUSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyano-2-{3-ethyl-4-oxo-5-[(phenylamino)methylidene]-1,3-thiazolidin-2-ylidene}acetic acid
• IUPAC传统名: 2-cyano-2-{3-ethyl-4-oxo-5-[(phenylamino)methylidene]-1,3-thiazolidin-2-ylidene}acetic acid
• 别名: Cyano-(3-ethyl-4-oxo-5-phenylaminomethylene-thiazolidin-2-ylidene)-acetic acid

登记号

• CAS号: 623550-69-6

理论计算性质

• Acid pKa: 2.385578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2479961
• LogD (pH = 7.4): -1.7900314
• Log P: 1.7254504
• 摩尔折射率: 95.5954 cm^3
• 极化性: 31.527838 Å^3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%