3-(4-fluorophenyl)-3-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}propanoic acid

• ChemBase ID: 691710
• Molecular Formular: C15H12FN3O3S
• Molecular Mass: 333.3374832
• Monoisotopic Mass: 333.05834048
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC(CC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)F)NC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C15H12FN3O3S/c16-10-3-1-9(2-4-10)11(7-13(20)21)17-14(22)12-8-19-5-6-23-15(19)18-12/h1-6,8,11H,7H2,(H,17,22)(H,20,21)
• InChIKey: ROAWYKDZTQOQNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-3-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}propanoic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-3-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}propanoic acid
• Synonyms: 3-(4-fluorophenyl)-3-[(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)amino]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.250666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62327075
• LogD (pH = 7.4): -1.1038655
• Log P: 1.8953556
• Molar Refractivity: 92.3987 cm^3
• Polarizability: 30.294474 Å^3
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.3
• LOG S: -4.45
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 5