(E)-1,3-benzothiazole-2-carbonimidoyl cyanide

• ChemBase ID: 113327
• Molecular Formular: C9H5N3OS
• Molecular Mass: 203.2205
• Monoisotopic Mass: 203.0153328
• SMILES: c1(nc2c(s1)cccc2)/C(=N/O)/C#N
• Canonical SMILES: O/N=C(/c1nc2c(s1)cccc2)\C#N
• InChI: InChI=1S/C9H5N3OS/c10-5-7(12-13)9-11-6-3-1-2-4-8(6)14-9/h1-4,13H/b12-7+
• InChIKey: USOUGMJKPPEOEY-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-1,3-benzothiazole-2-carbonimidoyl cyanide
• IUPAC Traditional name: (E)-1,3-benzothiazole-2-carbonimidoyl cyanide
• Synonyms: Benzothiazol-2-yl-[(E)-hydroxyimino]-acetonitrile

Database IDs

• MDL Number: MFCD01558243
• PubChem SID: 162097838
• PubChem CID: 5291029

CALCULATED PROPERTIES

• Acid pKa: -0.94147515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2043661
• LogD (pH = 7.4): -0.1275279
• Log P: 2.2423537
• Molar Refractivity: 51.6046 cm^3
• Polarizability: 20.576418 Å^3
• Polar Surface Area: 69.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.154

Product Information

• Purity: 95+%