2-(4-methylphenyl)-1,3-benzothiazole

• ChemBase ID: 120475
• Molecular Formular: C14H11NS
• Molecular Mass: 225.30884
• Monoisotopic Mass: 225.06122036
• SMILES: c1(nc2c(s1)cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H11NS/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3
• InChIKey: JVPGYYNQTPWXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(4-methylphenyl)-1,3-benzothiazole
• Synonyms: 2-(p-tolyl)benzo[d]thiazole

Database IDs

• PubChem SID: 162214828
• PubChem CID: 919385

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6515074
• LogD (pH = 7.4): 4.6516614
• Log P: 4.6516633
• Molar Refractivity: 77.2715 cm^3
• Polarizability: 27.765116 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true