N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-3-sulfamoylthiophene-2-carboxamide

• ChemBase编号: 618507
• 分子式: C12H12N4O3S3
• 平均质量: 356.44368
• 单一同位素质量: 356.00715326
• SMILES: c1(S(=O)(=O)N)c(C(=O)NCc2nc3n(c2)cc(s3)C)scc1
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CNC(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C12H12N4O3S3/c1-7-5-16-6-8(15-12(16)21-7)4-14-11(17)10-9(2-3-20-10)22(13,18)19/h2-3,5-6H,4H2,1H3,(H,14,17)(H2,13,18,19)
• InChIKey: RRVLUQVIPPTZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-3-sulfamoylthiophene-2-carboxamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-3-sulfamoylthiophene-2-carboxamide
• 别名: 3-(aminosulfonyl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.96465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8148236
• LogD (pH = 7.4): 0.8276543
• Log P: 0.8382851
• 摩尔折射率: 95.682 cm^3
• 极化性: 32.195198 Å^3
• 极化表面积: 106.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.01
• 极化表面积: 106.56 Å^2
• 可自由旋转的化学键: 4