sodium (1E)-3-(1,3-benzothiazol-2-yl)-3-oxoprop-1-en-1-olate

• ChemBase ID: 252787
• Molecular Formular: C10H6NNaO2S
• Molecular Mass: 227.21491
• Monoisotopic Mass: 227.00169372
• SMILES: c1(nc2c(s1)cccc2)C(=O)/C=C/[O-].[Na+]
• Canonical SMILES: [O-]/C=C/C(=O)c1nc2c(s1)cccc2.[Na+]
• InChI: InChI=1S/C10H7NO2S.Na/c12-6-5-8(13)10-11-7-3-1-2-4-9(7)14-10;/h1-6,12H;/q;+1/p-1/b6-5+
• InChIKey: LXENDPSWEFCYDT-IPZCTEOASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1E)-3-(1,3-benzothiazol-2-yl)-3-oxoprop-1-en-1-olate
• IUPAC Traditional name: sodium (1E)-3-(1,3-benzothiazol-2-yl)-3-oxoprop-1-en-1-olate
• Synonyms: sodium (1E)-3-(1,3-benzothiazol-2-yl)-3-oxoprop-1-en-1-olate

Database IDs

• MDL Number: MFCD08691141
• PubChem SID: 164308697
• PubChem CID: 23717597

CALCULATED PROPERTIES

• Acid pKa: 7.7024765
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.211828
• LogD (pH = 7.4): 2.038999
• Log P: 2.2145448
• Molar Refractivity: 64.1844 cm^3
• Polarizability: 21.301094 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.66

Product Information

• Purity: 95%