2-[2-(phenylamino)ethenyl]-3-(3-sulfonatopropyl)-4,5-dihydro-1,3-thiazol-3-ium

• ChemBase ID: 81962
• Molecular Formular: C14H18N2O3S2
• Molecular Mass: 326.43432
• Monoisotopic Mass: 326.07588445
• SMILES: S(=O)(=O)([O-])CCC[N+]1=C(/C=C/Nc2ccccc2)SCC1
• Canonical SMILES: [O-]S(=O)(=O)CCC[N+]1=C(SCC1)/C=C/Nc1ccccc1
• InChI: InChI=1S/C14H18N2O3S2/c17-21(18,19)12-4-9-16-10-11-20-14(16)7-8-15-13-5-2-1-3-6-13/h1-3,5-8H,4,9-12H2,(H,17,18,19)
• InChIKey: DMMOMOLSKPDLPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(phenylamino)ethenyl]-3-(3-sulfonatopropyl)-4,5-dihydro-1,3-thiazol-3-ium
• IUPAC Traditional name: 2-[2-(phenylamino)ethenyl]-3-(3-sulfonatopropyl)-4,5-dihydro-1,3-thiazol-3-ium
• Synonyms: 3-[2-(2-anilinovinyl)-4,5-dihydro-1,3-thiazol-3-ium-3-yl]propane-1-sulphonate

Database IDs

• MDL Number: MFCD00142757
• PubChem SID: 162069081
• PubChem CID: 5702668

CALCULATED PROPERTIES

• Acid pKa: -1.019575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.096794344
• LogD (pH = 7.4): -0.09679377
• Log P: -0.2620669
• Molar Refractivity: 98.054 cm^3
• Polarizability: 33.863945 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true