2-(thiophene-3-amido)-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 116152
• Molecular Formular: C9H6N2O4S
• Molecular Mass: 238.21994
• Monoisotopic Mass: 238.00482768
• SMILES: c1(nc(NC(=O)c2cscc2)oc1)C(=O)O
• Canonical SMILES: O=C(c1cscc1)Nc1occ(n1)C(=O)O
• InChI: InChI=1S/C9H6N2O4S/c12-7(5-1-2-16-4-5)11-9-10-6(3-15-9)8(13)14/h1-4H,(H,13,14)(H,10,11,12)
• InChIKey: HOCHTYIZEPEEFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophene-3-amido)-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-(thiophene-3-amido)-1,3-oxazole-4-carboxylic acid
• Synonyms: 2-[(3-thienylcarbonyl)amino]-1,3-oxazole-4-carboxylic acid

Database IDs

• PubChem SID: 162107061
• PubChem CID: 56766301

CALCULATED PROPERTIES

• Acid pKa: 3.9131348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0781102
• LogD (pH = 7.4): -1.7094765
• Log P: 1.5151472
• Molar Refractivity: 55.7642 cm^3
• Polarizability: 20.197622 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.824

Product Information

• Purity: 95+%