6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 316907
• Molecular Formular: C17H18ClN3O2S2
• Molecular Mass: 395.92672
• Monoisotopic Mass: 395.05289651
• SMILES: n12c(C(=O)N[C@@H](CCSC)CO)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: CSCC[C@H](NC(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)CO
• InChI: InChI=1S/C17H18ClN3O2S2/c1-24-7-6-13(9-22)19-16(23)15-10-25-17-20-14(8-21(15)17)11-2-4-12(18)5-3-11/h2-5,8,10,13,22H,6-7,9H2,1H3,(H,19,23)/t13-/m0/s1
• InChIKey: QOYVJNRYQCVOLV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(4-chlorophenyl)-N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.797529
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8009603
• LogD (pH = 7.4): 2.8025694
• Log P: 2.80259
• Molar Refractivity: 114.7338 cm^3
• Polarizability: 40.53742 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.76
• LOG S: -5.92
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 6