2-{[2-(4-chlorophenyl)ethyl]carbamoyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate

• ChemBase ID: 95641
• Molecular Formular: C17H11ClF3N3O4S
• Molecular Mass: 445.8001496
• Monoisotopic Mass: 445.01108919
• SMILES: [n+]1(c(sc2c1cc(cc2[N+](=O)[O-])C(F)(F)F)C(=O)NCCc1ccc(cc1)Cl)[O-]
• Canonical SMILES: Clc1ccc(cc1)CCNC(=O)c1sc2c([n+]1[O-])cc(cc2[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C17H11ClF3N3O4S/c18-11-3-1-9(2-4-11)5-6-22-15(25)16-23(26)12-7-10(17(19,20)21)8-13(24(27)28)14(12)29-16/h1-4,7-8H,5-6H2,(H,22,25)
• InChIKey: HUAMRYMBOVFDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-chlorophenyl)ethyl]carbamoyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate
• IUPAC Traditional name: 2-{[2-(4-chlorophenyl)ethyl]carbamoyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate
• Synonyms: 2-{[(4-chlorophenethyl)amino]carbonyl}-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate

Database IDs

• MDL Number: MFCD00120785
• PubChem SID: 162082290
• PubChem CID: 2780157

CALCULATED PROPERTIES

• Acid pKa: 9.81465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3300304
• LogD (pH = 7.4): 4.3285713
• Log P: 4.330049
• Molar Refractivity: 100.8664 cm^3
• Polarizability: 37.375053 Å^3
• Polar Surface Area: 100.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true