3-methyl-2-[(E)-2-(phenylamino)ethenyl]-1,3-benzothiazol-3-ium methyl sulfate

• ChemBase ID: 173963
• Molecular Formular: C17H18N2O4S2
• Molecular Mass: 378.46582
• Monoisotopic Mass: 378.07079907
• SMILES: c1ccc2c(c1)sc([n+]2C)/C=C/Nc1ccccc1.COS(=O)(=O)[O-]
• Canonical SMILES: C[n+]1c(/C=C/Nc2ccccc2)sc2c1cccc2.COS(=O)(=O)[O-]
• InChI: InChI=1S/C16H14N2S.CH4O4S/c1-18-14-9-5-6-10-15(14)19-16(18)11-12-17-13-7-3-2-4-8-13;1-5-6(2,3)4/h2-12H,1H3;1H3,(H,2,3,4)
• InChIKey: OECYYMRQZMINOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[(E)-2-(phenylamino)ethenyl]-1,3-benzothiazol-3-ium methyl sulfate
• IUPAC Traditional name: 3-methyl-2-[(E)-2-(phenylamino)ethenyl]-1,3-benzothiazol-3-ium methyl sulfate(1-)
• Synonyms: 3-Methyl-2-[(N-phenylformimidoyl)methylene]benzothiazoline Methyl Sulfate; N-[2-(3-Methyl-2(3H)-benzothiazolylidene)ethylidene]benzenamine; 3-Methyl-2-[2-(phenylamino)ethenyl]benzothiazolium Methyl Sulfate

Database IDs

• CAS Number: 301671-47-6
• PubChem SID: 164229873
• PubChem CID: 18774608

CALCULATED PROPERTIES

• Acid pKa: 16.812426
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.46926218
• LogD (pH = 7.4): -0.46926212
• Log P: -0.46926212
• Molar Refractivity: 92.1437 cm^3
• Polarizability: 31.959063 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Orange Solid