6-(3-fluorophenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 841751
• Molecular Formular: C16H14FN7OS2
• Molecular Mass: 403.4570632
• Monoisotopic Mass: 403.06852832
• SMILES: n12c(nc(c2)c2cc(F)ccc2)scc1C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C16H14FN7OS2/c1-23-16(20-21-22-23)26-6-5-18-14(25)13-9-27-15-19-12(8-24(13)15)10-3-2-4-11(17)7-10/h2-4,7-9H,5-6H2,1H3,(H,18,25)
• InChIKey: JEPFJEWAJCUIQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-fluorophenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(3-fluorophenyl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(3-fluorophenyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.998509
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1957204
• LogD (pH = 7.4): 2.1972942
• Log P: 2.1973143
• Molar Refractivity: 126.3466 cm^3
• Polarizability: 38.703342 Å^3
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.05
• LOG S: -6.17
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 6