N-[(2Z)-5-{4-chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-2,3-dihydro-1,3-thiazol-2-ylidene]acetamide

• ChemBase编号: 4492
• 分子式: C14H16ClN3O4S2
• 平均质量: 389.87754
• 单一同位素质量: 389.02707569
• SMILES: O=S(=O)(NCCO)c1c(Cl)ccc(c1)c1c(C)[nH]/c(=N/C(=O)C)/s1
• Canonical SMILES: OCCNS(=O)(=O)c1cc(ccc1Cl)c1s/c(=N\C(=O)C)/[nH]c1C
• InChI: InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)
• InChIKey: JFVNFXCESCXMBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2Z)-5-{4-chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-2,3-dihydro-1,3-thiazol-2-ylidene]acetamide
• IUPAC传统名: N-[(2Z)-5-{4-chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-3H-1,3-thiazol-2-ylidene]acetamide
• 别名: N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE

登记号

• PubChem SID: 99443307; 160967924
• PubChem CID: 6852167

理论计算性质

JChem

• Acid pKa: 8.8089285
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.34641722
• LogD (pH = 7.4): 0.33170158
• Log P: 0.34660763
• 摩尔折射率: 95.915 cm^3
• 极化性: 37.104446 Å^3
• 极化表面积: 107.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.52
• LOG S: -3.77
• 溶解度: 6.56e-02 g/l

详细说明

DrugBank - DB06836

Drug information: experimental