imidazo[4,3-b][1,3]thiazole-3-carboxylic acid

• ChemBase ID: 273640
• Molecular Formular: C6H4N2O2S
• Molecular Mass: 168.17316
• Monoisotopic Mass: 167.99934838
• SMILES: n12c(csc1cnc2)C(=O)O
• Canonical SMILES: OC(=O)c1csc2n1cnc2
• InChI: InChI=1S/C6H4N2O2S/c9-6(10)4-2-11-5-1-7-3-8(4)5/h1-3H,(H,9,10)
• InChIKey: GGLOUSFVLGNFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazo[4,3-b][1,3]thiazole-3-carboxylic acid
• IUPAC Traditional name: imidazo[4,3-b][1,3]thiazole-3-carboxylic acid
• Synonyms: imidazo[4,3-b][1,3]thiazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD18838686
• PubChem SID: 164329550
• PubChem CID: 54592888

CALCULATED PROPERTIES

• Acid pKa: 2.9859354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7941949
• LogD (pH = 7.4): -2.0343554
• Log P: -0.7224457
• Molar Refractivity: 39.5007 cm^3
• Polarizability: 14.463949 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.135

Product Information

• Purity: 95%