2-{imidazo[2,1-b][1,3]thiazol-3-yl}acetic acid

• ChemBase ID: 258741
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: n12c(scc1CC(=O)O)ncc2
• Canonical SMILES: OC(=O)Cc1csc2n1ccn2
• InChI: InChI=1S/C7H6N2O2S/c10-6(11)3-5-4-12-7-8-1-2-9(5)7/h1-2,4H,3H2,(H,10,11)
• InChIKey: WTEXLEBNFUETJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{imidazo[2,1-b][1,3]thiazol-3-yl}acetic acid
• IUPAC Traditional name: imidazo[2,1-b][1,3]thiazol-3-ylacetic acid
• Synonyms: 2-{imidazo[2,1-b][1,3]thiazol-3-yl}acetic acid

Database IDs

• MDL Number: MFCD11889934
• PubChem SID: 164314651
• PubChem CID: 43612195

CALCULATED PROPERTIES

• Acid pKa: 3.3085077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3068185
• LogD (pH = 7.4): -2.8870888
• Log P: -0.898108
• Molar Refractivity: 54.6975 cm^3
• Polarizability: 16.29444 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 0.239

Product Information

• Purity: 95%