5-acetamido-1,3,4-thiadiazole-2-sulfonic acid

• ChemBase编号: 159078
• 分子式: C4H5N3O4S2
• 平均质量: 223.2302
• 单一同位素质量: 222.97214766
• SMILES: C(=O)(C)Nc1nnc(s1)S(=O)(=O)O
• Canonical SMILES: CC(=O)Nc1nnc(s1)S(=O)(=O)O
• InChI: InChI=1S/C4H5N3O4S2/c1-2(8)5-3-6-7-4(12-3)13(9,10)11/h1H3,(H,5,6,8)(H,9,10,11)
• InChIKey: YLYWNBBQDHCLJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1,3,4-thiadiazole-2-sulfonic acid
• IUPAC传统名: 5-acetamido-1,3,4-thiadiazole-2-sulfonic acid
• 别名: 2-(Acetylamino)-5-sulfo-1,3,4-thiadiazole; 5-(Acetylamino)-1,3,4-thiadiazole-2-sulfonic Acid

登记号

• CAS号: 827026-60-8
• PubChem SID: 162253213
• PubChem CID: 56924023

理论计算性质

• Acid pKa: -4.131892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8409948
• LogD (pH = 7.4): -2.841408
• Log P: -2.801807
• 摩尔折射率: 45.8213 cm^3
• 极化性: 17.239721 Å^3
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A168090

5-(Acetylamino)-1,3,4-thiadiazole-2-sulfonic Acid is an impurity of Acetazolamide (A161500). Acetazolamide impurity E.

参考文献

• Zarghi, A., et al.: J. Pharm. Biomed. Anal., 28, 169 (2002)
• Subbarao, D., et al.: J. Chromatogr., 67, 841 (2002)