N-(2,6-dimethylphenyl)-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide

• ChemBase编号: 36603
• 分子式: C13H14N2O2S2
• 平均质量: 294.39246
• 单一同位素质量: 294.0496697
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1c(cccc1C)C)S
• Canonical SMILES: O=C(Nc1c(C)cccc1C)CC1SC(=NC1=O)S
• InChI: InChI=1S/C13H14N2O2S2/c1-7-4-3-5-8(2)11(7)14-10(16)6-9-12(17)15-13(18)19-9/h3-5,9H,6H2,1-2H3,(H,14,16)(H,15,17,18)
• InChIKey: PTUFKQHVRUMTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylphenyl)-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide
• IUPAC传统名: N-(2,6-dimethylphenyl)-2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)acetamide
• 别名: N-(2,6-Dimethylphenyl)-2-(2-mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetamide

登记号

• MDL号: MFCD12027878
• PubChem SID: 160999910
• PubChem CID: 25220286

理论计算性质

• Acid pKa: 6.08489
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8989942
• LogD (pH = 7.4): 2.0496035
• Log P: 2.991348
• 摩尔折射率: 80.8773 cm^3
• 极化性: 30.529135 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false