N-(1,3-dihydroxypropan-2-yl)-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 529786
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: n12c(C(=O)NC(CO)CO)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: OCC(NC(=O)c1csc2n1cc(n2)c1ccccc1C)CO
• InChI: InChI=1S/C16H17N3O3S/c1-10-4-2-3-5-12(10)13-6-19-14(9-23-16(19)18-13)15(22)17-11(7-20)8-21/h2-6,9,11,20-21H,7-8H2,1H3,(H,17,22)
• InChIKey: SBZSEIXLLBDURD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydroxypropan-2-yl)-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-(1,3-dihydroxypropan-2-yl)-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-[2-hydroxy-1-(hydroxymethyl)ethyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.56392
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0120277
• LogD (pH = 7.4): 1.0136081
• Log P: 1.0136284
• Molar Refractivity: 99.4252 cm^3
• Polarizability: 34.307655 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.66
• LOG S: -3.89
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 5