5-(thiophen-2-yl)-1,3-oxazole-2-carboxylic acid

• ChemBase ID: 121078
• Molecular Formular: C8H5NO3S
• Molecular Mass: 195.1952
• Monoisotopic Mass: 194.99901403
• SMILES: c1(ncc(o1)c1sccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ncc(o1)c1cccs1
• InChI: InChI=1S/C8H5NO3S/c10-8(11)7-9-4-5(12-7)6-2-1-3-13-6/h1-4H,(H,10,11)
• InChIKey: VZYKOVDKEXMHRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)-1,3-oxazole-2-carboxylic acid
• IUPAC Traditional name: 5-(thiophen-2-yl)-1,3-oxazole-2-carboxylic acid
• Synonyms: 5-(thiophen-2-yl)oxazole-2-carboxylic acid

Database IDs

• PubChem SID: 162215431
• PubChem CID: 60175742

CALCULATED PROPERTIES

• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.7138143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4201684
• LogD (pH = 7.4): -2.205573
• Log P: 1.2946395
• Molar Refractivity: 45.4044 cm^3
• Polarizability: 18.34063 Å^3