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

• ChemBase ID: 123212
• Molecular Formular: C13H10N2O2S
• Molecular Mass: 258.2957
• Monoisotopic Mass: 258.04629857
• SMILES: c12n(cc(n1)c1ccccc1)c(CC(=O)O)cs2
• Canonical SMILES: OC(=O)Cc1csc2n1cc(n2)c1ccccc1
• InChI: InChI=1S/C13H10N2O2S/c16-12(17)6-10-8-18-13-14-11(7-15(10)13)9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,16,17)
• InChIKey: ZBDXJNSQBIUHPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 68347-91-1
• MDL Number: MFCD02070157
• PubChem SID: 162217565
• PubChem CID: 672289

CALCULATED PROPERTIES

• Acid pKa: 4.6543283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3410224
• LogD (pH = 7.4): -0.4456555
• Log P: 2.0732293
• Molar Refractivity: 79.4617 cm^3
• Polarizability: 27.110395 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 2.337

Product Information

• Purity: 95%