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

• ChemBase ID: 710729
• Molecular Formular: C15H14ClN3O3S
• Molecular Mass: 351.80796
• Monoisotopic Mass: 351.04444
• SMILES: n12c(C(=O)NC(CO)CO)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: OCC(NC(=O)c1csc2n1cc(n2)c1ccccc1Cl)CO
• InChI: InChI=1S/C15H14ClN3O3S/c16-11-4-2-1-3-10(11)12-5-19-13(8-23-15(19)18-12)14(22)17-9(6-20)7-21/h1-5,8-9,20-21H,6-7H2,(H,17,22)
• InChIKey: VTDXBSMCZJKNDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.556746
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1028339
• LogD (pH = 7.4): 1.1042337
• Log P: 1.1042516
• Molar Refractivity: 99.1888 cm^3
• Polarizability: 34.47037 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: 2.67
• LOG S: -4.04
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 5