2-{[3,5-bis(trifluoromethyl)phenyl]amino}-3-methyl-4-(naphthalen-2-yl)-1,3-thiazol-3-ium bromide

• ChemBase ID: 96030
• Molecular Formular: C22H15BrF6N2S
• Molecular Mass: 533.3273192
• Monoisotopic Mass: 532.00435081
• SMILES: [n+]1(c(scc1c1cc2ccccc2cc1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C.[Br-]
• Canonical SMILES: C[n+]1c(scc1c1ccc2c(c1)cccc2)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F.[Br-]
• InChI: InChI=1S/C22H14F6N2S.BrH/c1-30-19(15-7-6-13-4-2-3-5-14(13)8-15)12-31-20(30)29-18-10-16(21(23,24)25)9-17(11-18)22(26,27)28;/h2-12H,1H3;1H
• InChIKey: VQMYZYNAKSPMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3,5-bis(trifluoromethyl)phenyl]amino}-3-methyl-4-(naphthalen-2-yl)-1,3-thiazol-3-ium bromide
• IUPAC Traditional name: 2-{[3,5-bis(trifluoromethyl)phenyl]amino}-3-methyl-4-(naphthalen-2-yl)-1,3-thiazol-3-ium bromide
• Synonyms: 2-[3,5-di(trifluoromethyl)anilino]-3-methyl-4-(2-naphthyl)-1,3-thiazol-3-ium bromide

Database IDs

• MDL Number: MFCD00208484
• PubChem SID: 162082679
• PubChem CID: 2780860

CALCULATED PROPERTIES

• Acid pKa: 8.173663
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0354855
• LogD (pH = 7.4): 2.9705763
• Log P: 3.0363827
• Molar Refractivity: 118.4728 cm^3
• Polarizability: 41.29421 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false