(2S)-1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 392013
• Molecular Formular: C17H15ClN4O2S
• Molecular Mass: 374.8446
• Monoisotopic Mass: 374.06042442
• SMILES: c1(n2c(nc(c2)c2cc(Cl)ccc2)sc1)C(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1csc2n1cc(n2)c1cccc(c1)Cl
• InChI: InChI=1S/C17H15ClN4O2S/c18-11-4-1-3-10(7-11)12-8-22-14(9-25-17(22)20-12)16(24)21-6-2-5-13(21)15(19)23/h1,3-4,7-9,13H,2,5-6H2,(H2,19,23)/t13-/m0/s1
• InChIKey: NCNCWWDBIAUJQF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: 1-{[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.330602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9355931
• LogD (pH = 7.4): 1.9371394
• Log P: 1.9371591
• Molar Refractivity: 107.0238 cm^3
• Polarizability: 37.360588 Å^3
• Polar Surface Area: 80.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -4.63
• Polar Surface Area: 80.7 Å^2
• Rotatable Bonds: 3