6-(2-fluorophenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 405916
• Molecular Formular: C16H13FN6O2S
• Molecular Mass: 372.3768232
• Monoisotopic Mass: 372.08047291
• SMILES: n12c(nc(c2)c2c(F)cccc2)scc1C(=O)NCCc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1F)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H13FN6O2S/c17-10-4-2-1-3-9(10)11-7-23-12(8-26-16(23)19-11)14(24)18-6-5-13-20-15(25)22-21-13/h1-4,7-8H,5-6H2,(H,18,24)(H2,20,21,22,25)
• InChIKey: MOGNKGKUWRCYHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-fluorophenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(2-fluorophenyl)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(2-fluorophenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.554796
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3403215
• LogD (pH = 7.4): 1.3147041
• Log P: 1.3418292
• Molar Refractivity: 103.6515 cm^3
• Polarizability: 35.257374 Å^3
• Polar Surface Area: 99.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.79
• LOG S: -3.44
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 5