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

• ChemBase ID: 11181
• Molecular Formular: C11H11ClN2O3S
• Molecular Mass: 286.73464
• Monoisotopic Mass: 286.0178909
• SMILES: C1(=CCC(C(C1)C(=O)Nc1sccn1)C(=O)O)Cl
• Canonical SMILES: ClC1=CCC(C(C1)C(=O)Nc1nccs1)C(=O)O
• InChI: InChI=1S/C11H11ClN2O3S/c12-6-1-2-7(10(16)17)8(5-6)9(15)14-11-13-3-4-18-11/h1,3-4,7-8H,2,5H2,(H,16,17)(H,13,14,15)
• InChIKey: UFGYRMPSQUJSAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-[(1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: 4-chloro-6-[(1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• Synonyms: 4-Chloro-6-(thiazol-2-ylcarbamoyl)-cyclohex-3-enecarboxylic acid

Database IDs

• CAS Number: 332374-77-3
• MDL Number: MFCD01879896
• PubChem SID: 160974488
• PubChem CID: 2937824

CALCULATED PROPERTIES

• Acid pKa: 4.102945
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19814669
• LogD (pH = 7.4): -1.4881558
• Log P: 1.6091797
• Molar Refractivity: 69.0316 cm^3
• Polarizability: 25.624226 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