1-(3-hydroxyphenyl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 596244
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc2n(c1)CCS2)c1cc(O)ccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1cccc(c1)O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H18N4O3S/c22-14-3-1-2-13(7-14)21-9-11(6-15(21)23)16(24)18-8-12-10-20-4-5-25-17(20)19-12/h1-3,7,10-11,22H,4-6,8-9H2,(H,18,24)
• InChIKey: ZGLPHXUUIGHGMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxyphenyl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(3-hydroxyphenyl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.211145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.54410934
• LogD (pH = 7.4): 0.5790791
• Log P: 0.58625317
• Molar Refractivity: 94.1262 cm^3
• Polarizability: 36.05402 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.93
• LOG S: -2.33
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4