ethyl 4-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazine-1-carboxylate

• ChemBase ID: 555468
• Molecular Formular: C19H19ClN4O3S
• Molecular Mass: 418.89716
• Monoisotopic Mass: 418.08663917
• SMILES: n12c(C(=O)N3CCN(C(=O)OCC)CC3)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1csc2n1cc(n2)c1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN4O3S/c1-2-27-19(26)23-8-6-22(7-9-23)17(25)16-12-28-18-21-15(11-24(16)18)13-4-3-5-14(20)10-13/h3-5,10-12H,2,6-9H2,1H3
• InChIKey: PNBLFEHBVMZLPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-{[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6968992
• LogD (pH = 7.4): 2.6984577
• Log P: 2.6984777
• Molar Refractivity: 118.5242 cm^3
• Polarizability: 41.751015 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.91
• LOG S: -6.1
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2