4-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazin-2-one

• ChemBase ID: 395994
• Molecular Formular: C16H14N4O2S
• Molecular Mass: 326.37296
• Monoisotopic Mass: 326.08374671
• SMILES: n12c(C(=O)N3CC(=O)NCC3)csc1nc(c2)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1csc2n1cc(n2)c1ccccc1
• InChI: InChI=1S/C16H14N4O2S/c21-14-9-19(7-6-17-14)15(22)13-10-23-16-18-12(8-20(13)16)11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,17,21)
• InChIKey: JORRFDMCTFGSMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazin-2-one
• IUPAC Traditional name: 4-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazin-2-one
• Synonyms: 4-[(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.526737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76593006
• LogD (pH = 7.4): 0.7674916
• Log P: 0.7675118
• Molar Refractivity: 97.8604 cm^3
• Polarizability: 33.62338 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -2.52
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 2