6-phenyl-N-[2-(propane-2-sulfonyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 587520
• Molecular Formular: C17H19N3O3S2
• Molecular Mass: 377.48106
• Monoisotopic Mass: 377.08678348
• SMILES: n12c(nc(c2)c2ccccc2)scc1C(=O)NCCS(=O)(=O)C(C)C
• Canonical SMILES: CC(S(=O)(=O)CCNC(=O)c1csc2n1cc(n2)c1ccccc1)C
• InChI: InChI=1S/C17H19N3O3S2/c1-12(2)25(22,23)9-8-18-16(21)15-11-24-17-19-14(10-20(15)17)13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H,18,21)
• InChIKey: KHDOFWJMUYWUPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-N-[2-(propane-2-sulfonyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-phenyl-N-[2-(propane-2-sulfonyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-[2-(isopropylsulfonyl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.998744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5764658
• LogD (pH = 7.4): 1.5780773
• Log P: 1.5780978
• Molar Refractivity: 109.198 cm^3
• Polarizability: 39.16105 Å^3
• Polar Surface Area: 80.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -4.3
• Polar Surface Area: 80.54 Å^2
• Rotatable Bonds: 6