4-hydroxy-2-methyl-1,1-dioxo-N-(1,3-thiazol-2-yl)-2H-1λ6,2-benzothiazine-3-carboxamide

• ChemBase编号: 177901
• 分子式: C13H11N3O4S2
• 平均质量: 337.37414
• 单一同位素质量: 337.01909785
• SMILES: c1ccc2c(c1)C(=C(N(S2(=O)=O)C)C(=O)Nc1nccs1)O
• Canonical SMILES: O=C(C1=C(O)c2ccccc2S(=O)(=O)N1C)Nc1nccs1
• InChI: InChI=1S/C13H11N3O4S2/c1-16-10(12(18)15-13-14-6-7-21-13)11(17)8-4-2-3-5-9(8)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)
• InChIKey: SYCHUQUJURZQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-1,1-dioxo-N-(1,3-thiazol-2-yl)-2H-1λ^6,2-benzothiazine-3-carboxamide
• IUPAC传统名: sudoxicam
• 别名: 4-Hydroxy-2-methyl-N-2-thiazolyl-2H-1,2-benzothiazine-3-carboxamide 1,1-Dioxide; N-(2-Thiazolyl)-4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxamide 1,1-Dioxide; CP 15973; NSC 615046; Sudoxicam

登记号

• CAS号: 34042-85-8
• PubChem SID: 164233811
• PubChem CID: 54682951

理论计算性质

• Acid pKa: 4.3364563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2284067
• LogD (pH = 7.4): -1.6758454
• Log P: 0.95472056
• 摩尔折射率: 83.5686 cm^3
• 极化性: 31.406069 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Brown Solid
• 熔点: 240-243°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - S688950

Sudoxicam and Meloxicam are nonsteroidal anti-inflammatory drugs (NSAIDs) from the enol-carboxamide class.

参考文献

• Wiseman, E., et al.: Biochem. Pharmacol., 21, 2323 (1972)
• Schmid, J., et al.: Drug Metab. Dispos., 23, 1206 (1972)
• Marnett, L., et al.: J. Biol. Chem., 274, 22903 (1972)
• Ji, T., et al.: Chem. Res. Toxicol., 20, 701 (1972)