methyl 2-(3-oxo-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazin-2-yl)acetate

• ChemBase ID: 455266
• Molecular Formular: C19H18N4O4S
• Molecular Mass: 398.43562
• Monoisotopic Mass: 398.10487608
• SMILES: c1(n2c(nc(c2)c2ccccc2)sc1)C(=O)N1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1csc2n1cc(n2)c1ccccc1
• InChI: InChI=1S/C19H18N4O4S/c1-27-16(24)9-14-17(25)20-7-8-22(14)18(26)15-11-28-19-21-13(10-23(15)19)12-5-3-2-4-6-12/h2-6,10-11,14H,7-9H2,1H3,(H,20,25)
• InChIKey: FUDCDFLIYTZIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-oxo-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(3-oxo-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazin-2-yl)acetate
• Synonyms: methyl {3-oxo-1-[(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]-2-piperazinyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8387794
• LogD (pH = 7.4): 0.84033793
• Log P: 0.8403582
• Molar Refractivity: 113.1588 cm^3
• Polarizability: 39.952667 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.15
• LOG S: -2.79
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4