(2S)-2-{[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-3-methylbutanamide

• ChemBase ID: 489312
• Molecular Formular: C17H17ClN4O2S
• Molecular Mass: 376.86048
• Monoisotopic Mass: 376.07607448
• SMILES: n12c(C(=O)N[C@H](C(=O)N)C(C)C)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: CC([C@@H](C(=O)N)NC(=O)c1csc2n1cc(n2)c1cccc(c1)Cl)C
• InChI: InChI=1S/C17H17ClN4O2S/c1-9(2)14(15(19)23)21-16(24)13-8-25-17-20-12(7-22(13)17)10-4-3-5-11(18)6-10/h3-9,14H,1-2H3,(H2,19,23)(H,21,24)/t14-/m0/s1
• InChIKey: PTSQFPFGNOGDPC-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-{[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-3-methylbutanamide
• Synonyms: N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.905246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5503888
• LogD (pH = 7.4): 2.5519686
• Log P: 2.5519888
• Molar Refractivity: 108.3303 cm^3
• Polarizability: 38.07859 Å^3
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.46
• LOG S: -4.46
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 4