6-(2-chlorophenyl)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 327864
• Molecular Formular: C21H16ClN5OS
• Molecular Mass: 421.90264
• Monoisotopic Mass: 421.07640884
• SMILES: n12c(nc(c2)c2c(Cl)cccc2)scc1C(=O)NCc1nc2c(n1C)cccc2
• Canonical SMILES: Clc1ccccc1c1cn2c(n1)scc2C(=O)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H16ClN5OS/c1-26-17-9-5-4-8-15(17)24-19(26)10-23-20(28)18-12-29-21-25-16(11-27(18)21)13-6-2-3-7-14(13)22/h2-9,11-12H,10H2,1H3,(H,23,28)
• InChIKey: JLVZRZRALUKEKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chlorophenyl)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(2-chlorophenyl)-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(2-chlorophenyl)-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6364934
• LogD (pH = 7.4): 3.7309074
• Log P: 3.7322624
• Molar Refractivity: 124.6808 cm^3
• Polarizability: 45.14862 Å^3
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.5
• LOG S: -7.08
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 4