2-[(2-fluorophenyl)carbamoyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate

• ChemBase ID: 95263
• Molecular Formular: C15H7F4N3O4S
• Molecular Mass: 401.2923928
• Monoisotopic Mass: 401.0093396
• SMILES: [n+]1(c(sc2c1cc(cc2[N+](=O)[O-])C(F)(F)F)C(=O)Nc1ccccc1F)[O-]
• Canonical SMILES: O=C(c1sc2c([n+]1[O-])cc(cc2[N+](=O)[O-])C(F)(F)F)Nc1ccccc1F
• InChI: InChI=1S/C15H7F4N3O4S/c16-8-3-1-2-4-9(8)20-13(23)14-21(24)10-5-7(15(17,18)19)6-11(22(25)26)12(10)27-14/h1-6H,(H,20,23)
• InChIKey: FKUHWMYHEBMTKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)carbamoyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate
• IUPAC Traditional name: 2-[(2-fluorophenyl)carbamoyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate
• Synonyms: 2-[(2-fluoroanilino)carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate

Database IDs

• MDL Number: MFCD00115897
• PubChem SID: 162081913
• PubChem CID: 2779458

CALCULATED PROPERTIES

• Acid pKa: 6.8258433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8541217
• LogD (pH = 7.4): 3.2707608
• Log P: 3.8731403
• Molar Refractivity: 88.4688 cm^3
• Polarizability: 31.821074 Å^3
• Polar Surface Area: 100.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true