6-(4-chlorophenyl)-N-(1H-1,2,4-triazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 556484
• Molecular Formular: C15H11ClN6OS
• Molecular Mass: 358.80544
• Monoisotopic Mass: 358.04035768
• SMILES: n12c(nc(c2)c2ccc(cc2)Cl)scc1C(=O)NCc1nc[nH]n1
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)scc2C(=O)NCc1n[nH]cn1
• InChI: InChI=1S/C15H11ClN6OS/c16-10-3-1-9(2-4-10)11-6-22-12(7-24-15(22)20-11)14(23)17-5-13-18-8-19-21-13/h1-4,6-8H,5H2,(H,17,23)(H,18,19,21)
• InChIKey: YZQVYMNGUJVVKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorophenyl)-N-(1H-1,2,4-triazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(4-chlorophenyl)-N-(1H-1,2,4-triazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(4-chlorophenyl)-N-(1H-1,2,4-triazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.775665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2064526
• LogD (pH = 7.4): 2.190769
• Log P: 2.2083633
• Molar Refractivity: 103.9188 cm^3
• Polarizability: 35.046 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.68
• LOG S: -4.11
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4