6-[(1,3-benzothiazol-2-yl)carbamoyl]-3-methylcyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 12518
• Molecular Formular: C16H16N2O3S
• Molecular Mass: 316.37484
• Monoisotopic Mass: 316.08816338
• SMILES: C1(=CCC(C(C1)C(=O)O)C(=O)Nc1sc2c(n1)cccc2)C
• Canonical SMILES: CC1=CCC(C(C1)C(=O)O)C(=O)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C16H16N2O3S/c1-9-6-7-10(11(8-9)15(20)21)14(19)18-16-17-12-4-2-3-5-13(12)22-16/h2-6,10-11H,7-8H2,1H3,(H,20,21)(H,17,18,19)
• InChIKey: VOKRAUZDTBXLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 332410-15-8
• MDL Number: MFCD00828099
• PubChem SID: 160975825
• PubChem CID: 3108175

CALCULATED PROPERTIES

• Acid pKa: 4.4398236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1581485
• LogD (pH = 7.4): 0.3959149
• Log P: 3.2531185
• Molar Refractivity: 84.3057 cm^3
• Polarizability: 32.955738 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