6-phenyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 695568
• Molecular Formular: C16H14N6OS2
• Molecular Mass: 370.45196
• Monoisotopic Mass: 370.0670511
• SMILES: n12c(nc(c2)c2ccccc2)scc1C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C16H14N6OS2/c23-15(17-6-7-24-14-8-18-21-20-14)13-10-25-16-19-12(9-22(13)16)11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H,17,23)(H,18,20,21)
• InChIKey: LGRFLJPJXLEEEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-phenyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-phenyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5638924
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.998215
• LogD (pH = 7.4): 1.7839198
• Log P: 2.0034957
• Molar Refractivity: 110.478 cm^3
• Polarizability: 38.045 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.24
• LOG S: -4.67
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 6