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

• ChemBase ID: 791713
• Molecular Formular: C16H16ClN3O2S
• Molecular Mass: 349.83514
• Monoisotopic Mass: 349.06517545
• SMILES: n12c(C(=O)N[C@H](CO)CC)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: CC[C@H](NC(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)CO
• InChI: InChI=1S/C16H16ClN3O2S/c1-2-12(8-21)18-15(22)14-9-23-16-19-13(7-20(14)16)10-3-5-11(17)6-4-10/h3-7,9,12,21H,2,8H2,1H3,(H,18,22)/t12-/m0/s1
• InChIKey: WVHKHSICYJCQLV-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.798769
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6720555
• LogD (pH = 7.4): 2.6736634
• Log P: 2.673684
• Molar Refractivity: 102.1691 cm^3
• Polarizability: 35.63689 Å^3
• Polar Surface Area: 66.63 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: 3.7
• LOG S: -4.91
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 5