N-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 248767
• Molecular Formular: C16H11F3N2OS
• Molecular Mass: 336.3315496
• Monoisotopic Mass: 336.05441864
• SMILES: n1c2c(sc1C)ccc(NC(=O)c1cc(C(F)(F)F)ccc1)c2
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H11F3N2OS/c1-9-20-13-8-12(5-6-14(13)23-9)21-15(22)10-3-2-4-11(7-10)16(17,18)19/h2-8H,1H3,(H,21,22)
• InChIKey: UOBPYUFBHWUZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)benzamide
• Synonyms: N-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)benzamide

Database IDs

• PubChem SID: 164304677
• PubChem CID: 958981

CALCULATED PROPERTIES

• Acid pKa: 10.641262
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2050996
• LogD (pH = 7.4): 4.2060184
• Log P: 4.2062697
• Molar Refractivity: 83.0766 cm^3
• Polarizability: 31.018372 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.731

Product Information

• Purity: 95%