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

• ChemBase ID: 678197
• Molecular Formular: C17H17ClN4O2S
• Molecular Mass: 376.86048
• Monoisotopic Mass: 376.07607448
• SMILES: n12c(nc(c2)c2c(Cl)cccc2)scc1C(=O)NCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CNC(=O)c1csc2n1cc(n2)c1ccccc1Cl)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)11-5-3-4-6-12(11)18/h3-6,8-10H,7H2,1-2H3,(H,19,24)(H,20,23)
• InChIKey: KLCHZDTVELUYGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.403798
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.091374
• LogD (pH = 7.4): 2.0927703
• Log P: 2.0927882
• Molar Refractivity: 108.9049 cm^3
• Polarizability: 38.091915 Å^3
• Polar Surface Area: 75.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.28
• LOG S: -4.75
• Polar Surface Area: 75.5 Å^2
• Rotatable Bonds: 5