3-{6-phenylimidazo[2,1-b][1,3]thiazol-3-yl}propanoic acid

• ChemBase ID: 117360
• Molecular Formular: C14H12N2O2S
• Molecular Mass: 272.32228
• Monoisotopic Mass: 272.06194863
• SMILES: c12n(cc(n1)c1ccccc1)c(cs2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1csc2n1cc(n2)c1ccccc1
• InChI: InChI=1S/C14H12N2O2S/c17-13(18)7-6-11-9-19-14-15-12(8-16(11)14)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,17,18)
• InChIKey: YXMDPNCJWMXXNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-phenylimidazo[2,1-b][1,3]thiazol-3-yl}propanoic acid
• IUPAC Traditional name: 3-{6-phenylimidazo[2,1-b][1,3]thiazol-3-yl}propanoic acid
• Synonyms: 3-(6-Phenylimidazo[2,1-b][1,3]thiazol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD11007773
• PubChem SID: 162102072
• PubChem CID: 27564892

CALCULATED PROPERTIES

• Acid pKa: 4.712477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.653939
• LogD (pH = 7.4): -0.1328251
• Log P: 2.3397179
• Molar Refractivity: 84.2167 cm^3
• Polarizability: 28.951084 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.362

Product Information

• Purity: 95+%