3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase ID: 14787
• Molecular Formular: C12H12N2O4S
• Molecular Mass: 280.29968
• Monoisotopic Mass: 280.05177787
• SMILES: C1(C2OC(C1C(=O)O)C=C2)C(=O)Nc1scc(n1)C
• Canonical SMILES: O=C(C1C2C=CC(C1C(=O)O)O2)Nc1scc(n1)C
• InChI: InChI=1S/C12H12N2O4S/c1-5-4-19-12(13-5)14-10(15)8-6-2-3-7(18-6)9(8)11(16)17/h2-4,6-9H,1H3,(H,16,17)(H,13,14,15)
• InChIKey: WJRPHTSFHUPAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC Traditional name: 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Synonyms: 3-(4-Methyl-thiazol-2-ylcarbamoyl)-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06411476
• PubChem SID: 160978094
• PubChem CID: 3155632

CALCULATED PROPERTIES

• Acid pKa: 4.076957
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.76423794
• LogD (pH = 7.4): -2.4419365
• Log P: 0.67159057
• Molar Refractivity: 67.9658 cm^3
• Polarizability: 25.497797 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false