methyl 3-{[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}propanoate

• ChemBase ID: 822206
• Molecular Formular: C16H14FN3O3S
• Molecular Mass: 347.3640632
• Monoisotopic Mass: 347.07399054
• SMILES: n12c(nc(c2)c2ccc(cc2)F)scc1C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1csc2n1cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C16H14FN3O3S/c1-23-14(21)6-7-18-15(22)13-9-24-16-19-12(8-20(13)16)10-2-4-11(17)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,18,22)
• InChIKey: BFDDEXYZKOHZBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}propanoate
• IUPAC Traditional name: methyl 3-{[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}propanoate
• Synonyms: methyl N-{[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0115385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8225918
• LogD (pH = 7.4): 1.8242152
• Log P: 1.8242359
• Molar Refractivity: 97.8987 cm^3
• Polarizability: 33.630314 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.11
• LOG S: -5.43
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5