2-[(2Z)-4-oxo-3,4-dihydro-2H-1,3-benzothiazin-2-ylidene]acetonitrile

• ChemBase ID: 249917
• Molecular Formular: C10H6N2OS
• Molecular Mass: 202.23244
• Monoisotopic Mass: 202.02008382
• SMILES: c1(=O)[nH]/c(=C/C#N)/sc2c1cccc2
• Canonical SMILES: N#C/C=c/1\sc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C10H6N2OS/c11-6-5-9-12-10(13)7-3-1-2-4-8(7)14-9/h1-5H,(H,12,13)/b9-5-
• InChIKey: YSMUIMWYNWGLNF-UITAMQMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2Z)-4-oxo-3,4-dihydro-2H-1,3-benzothiazin-2-ylidene]acetonitrile
• IUPAC Traditional name: 2-[(2Z)-4-oxo-3H-1,3-benzothiazin-2-ylidene]acetonitrile
• Synonyms: (2Z)-(4-oxo-3,4-dihydro-2H-1,3-benzothiazin-2-ylidene)acetonitrile

Database IDs

• MDL Number: MFCD03950754
• PubChem SID: 164305827
• PubChem CID: 2396387

CALCULATED PROPERTIES

• Acid pKa: 10.181495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7862252
• LogD (pH = 7.4): 1.7855974
• Log P: 1.7862333
• Molar Refractivity: 65.9439 cm^3
• Polarizability: 20.615677 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%