2-{[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-N-(propan-2-yl)acetamide

• ChemBase ID: 365522
• Molecular Formular: C17H17ClN4O2S
• Molecular Mass: 376.86048
• Monoisotopic Mass: 376.07607448
• SMILES: n12c(nc(c2)c2cc(Cl)ccc2)scc1C(=O)NCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CNC(=O)c1csc2n1cc(n2)c1cccc(c1)Cl)C
• InChI: InChI=1S/C17H17ClN4O2S/c1-10(2)20-15(23)7-19-16(24)14-9-25-17-21-13(8-22(14)17)11-4-3-5-12(18)6-11/h3-6,8-10H,7H2,1-2H3,(H,19,24)(H,20,23)
• InChIKey: OPZILCGLXNYIQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-{[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-N-isopropylacetamide
• Synonyms: 6-(3-chlorophenyl)-N-[2-(isopropylamino)-2-oxoethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.58351
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0911844
• LogD (pH = 7.4): 2.0927682
• Log P: 2.0927882
• Molar Refractivity: 108.9049 cm^3
• Polarizability: 38.078598 Å^3
• Polar Surface Area: 75.5 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 3.37
• LOG S: -4.83
• Polar Surface Area: 75.5 Å^2