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

• ChemBase ID: 14285
• Molecular Formular: C17H18N2O3S
• Molecular Mass: 330.40142
• Monoisotopic Mass: 330.10381345
• SMILES: c12c(sc(n1)NC(=O)C1C(CC=C(C1)C)C(=O)O)cc(cc2)C
• Canonical SMILES: CC1=CCC(C(C1)C(=O)Nc1nc2c(s1)cc(cc2)C)C(=O)O
• InChI: InChI=1S/C17H18N2O3S/c1-9-3-5-11(16(21)22)12(7-9)15(20)19-17-18-13-6-4-10(2)8-14(13)23-17/h3-4,6,8,11-12H,5,7H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: IVCSMRNUYHKNBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02227923
• PubChem SID: 160977592
• PubChem CID: 3138195

CALCULATED PROPERTIES

• Acid pKa: 4.474479
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7032292
• LogD (pH = 7.4): 0.9368197
• Log P: 3.7665398
• Molar Refractivity: 89.3469 cm^3
• Polarizability: 34.713055 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