6-[(1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 121336
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: N(C(=O)C1C(C(=O)O)CC=CC1)c1nccs1
• Canonical SMILES: O=C(C1CC=CCC1C(=O)O)Nc1nccs1
• InChI: InChI=1S/C11H12N2O3S/c14-9(13-11-12-5-6-17-11)7-3-1-2-4-8(7)10(15)16/h1-2,5-8H,3-4H2,(H,15,16)(H,12,13,14)
• InChIKey: TTYCDMFAARNYKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: 6-[(1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• Synonyms: 6-(thiazol-2-ylcarbamoyl)cyclohex-3-enecarboxylic acid

Database IDs

• PubChem SID: 162215689
• PubChem CID: 4445031

CALCULATED PROPERTIES

• Acid pKa: 4.072968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08862813
• LogD (pH = 7.4): -1.5876776
• Log P: 1.528324
• Molar Refractivity: 64.1614 cm^3
• Polarizability: 23.705454 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true