3-[(1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase ID: 10905
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: C(=O)(Nc1nccs1)C1C2C=CC(C1C(=O)O)C2
• Canonical SMILES: O=C(C1C2C=CC(C1C(=O)O)C2)Nc1nccs1
• InChI: InChI=1S/C12H12N2O3S/c15-10(14-12-13-3-4-18-12)8-6-1-2-7(5-6)9(8)11(16)17/h1-4,6-9H,5H2,(H,16,17)(H,13,14,15)
• InChIKey: SUGSIWBFIBIQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC Traditional name: 3-[(1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Synonyms: 3-(Thiazol-2-ylcarbamoyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Database IDs

• CAS Number: 320784-65-4
• MDL Number: MFCD06799403
• PubChem SID: 160974212
• PubChem CID: 2829243

CALCULATED PROPERTIES

• Acid pKa: 4.0520296
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.26565695
• LogD (pH = 7.4): -1.9346678
• Log P: 1.1940677
• Molar Refractivity: 66.8554 cm^3
• Polarizability: 24.821417 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false