7-nitro-2-(thiomorpholine-4-carbonyl)-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate

• ChemBase ID: 95642
• Molecular Formular: C13H10F3N3O4S2
• Molecular Mass: 393.3614096
• Monoisotopic Mass: 393.00648248
• SMILES: [n+]1(c(sc2c1cc(cc2[N+](=O)[O-])C(F)(F)F)C(=O)N1CCSCC1)[O-]
• Canonical SMILES: O=C(c1sc2c([n+]1[O-])cc(cc2[N+](=O)[O-])C(F)(F)F)N1CCSCC1
• InChI: InChI=1S/C13H10F3N3O4S2/c14-13(15,16)7-5-8-10(9(6-7)19(22)23)25-12(18(8)21)11(20)17-1-3-24-4-2-17/h5-6H,1-4H2
• InChIKey: SVRUGYWAMSCJOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-2-(thiomorpholine-4-carbonyl)-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate
• IUPAC Traditional name: 7-nitro-2-(thiomorpholine-4-carbonyl)-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate
• Synonyms: 7-nitro-2-(1,4-thiazinan-4-ylcarbonyl)-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate

Database IDs

• MDL Number: MFCD02089605
• PubChem SID: 162082291
• PubChem CID: 2780160

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2977047
• LogD (pH = 7.4): 2.2977047
• Log P: 2.2977047
• Molar Refractivity: 86.9508 cm^3
• Polarizability: 32.01257 Å^3
• Polar Surface Area: 91.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true