4-{[(2Z)-3-methyl-5,5-dioxo-hexahydro-1,5λ6,3-[1λ6]thieno[3,4-d][1,3]thiazol-2-ylidene]carbamoyl}butanoic acid

• ChemBase编号: 122587
• 分子式: C11H16N2O5S2
• 平均质量: 320.38514
• 单一同位素质量: 320.05006362
• SMILES: C\1(=N\C(=O)CCCC(=O)O)/N(C2C(S1)CS(=O)(=O)C2)C
• Canonical SMILES: OC(=O)CCCC(=O)/N=C/1\SC2C(N1C)CS(=O)(=O)C2
• InChI: InChI=1S/C11H16N2O5S2/c1-13-7-5-20(17,18)6-8(7)19-11(13)12-9(14)3-2-4-10(15)16/h7-8H,2-6H2,1H3,(H,15,16)/b12-11-
• InChIKey: SCHBPAMPXPGECB-QXMHVHEDSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2Z)-3-methyl-5,5-dioxo-hexahydro-1,5λ^6,3-[1λ^6]thieno[3,4-d][1,3]thiazol-2-ylidene]carbamoyl}butanoic acid
• IUPAC传统名: 4-{[(2Z)-3-methyl-5,5-dioxo-tetrahydro-1,5λ^6,3-[1λ^6]thieno[3,4-d][1,3]thiazol-2-ylidene]carbamoyl}butanoic acid
• 别名: (Z)-5-((3-methyl-5,5-dioxidotetrahydrothieno[3,4-d]thiazol-2(3H)-ylidene)amino)-5-oxopentanoic acid

登记号

• PubChem SID: 162216940
• PubChem CID: 17571592

理论计算性质

• Acid pKa: 3.9875476
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5539656
• LogD (pH = 7.4): -4.198688
• Log P: -1.0325121
• 摩尔折射率: 72.6977 cm^3
• 极化性: 29.457544 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true