imidazo[2,1-b][1,3]thiazole-5-carboxylic acid

• ChemBase ID: 70889
• Molecular Formular: C6H4N2O2S
• Molecular Mass: 168.17316
• Monoisotopic Mass: 167.99934838
• SMILES: s1c2n(cc1)c(cn2)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2n1ccs2
• InChI: InChI=1S/C6H4N2O2S/c9-5(10)4-3-7-6-8(4)1-2-11-6/h1-3H,(H,9,10)
• InChIKey: ZGIABSKPSCMXFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
• IUPAC Traditional name: imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
• Synonyms: Imidazo[2,1-b]thiazole-5-carboxylic acid

Database IDs

• CAS Number: 17782-81-9
• MDL Number: MFCD09743157
• PubChem SID: 162036597
• PubChem CID: 52983818

CALCULATED PROPERTIES

• Acid pKa: 3.6422832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9626807
• LogD (pH = 7.4): -3.3840704
• Log P: -0.25058517
• Molar Refractivity: 50.6461 cm^3
• Polarizability: 14.470968 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%