2-(1,3-benzothiazol-2-yl)cyclohex-1-ene-1-carboxylic acid

• ChemBase ID: 36180
• Molecular Formular: C14H13NO2S
• Molecular Mass: 259.32352
• Monoisotopic Mass: 259.06669966
• SMILES: c1(nc2c(s1)cccc2)C1=C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1=C(CCCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H13NO2S/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h3-4,7-8H,1-2,5-6H2,(H,16,17)
• InChIKey: UKMNTIUDVJSSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)cyclohex-1-ene-1-carboxylic acid
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)cyclohex-1-ene-1-carboxylic acid
• Synonyms: 2-(1,3-Benzothiazol-2-yl)cyclohex-1-ene-1-carboxylic acid

Database IDs

• MDL Number: MFCD12027522
• PubChem SID: 160999487
• PubChem CID: 25219907

CALCULATED PROPERTIES

• Acid pKa: 3.5507884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.802018
• LogD (pH = 7.4): 0.40507498
• Log P: 3.61464
• Molar Refractivity: 69.6467 cm^3
• Polarizability: 28.124393 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false