3-methyl-6-nitro-2,3-dihydro-1,3-benzothiazol-2-imine

• ChemBase ID: 229541
• Molecular Formular: C8H7N3O2S
• Molecular Mass: 209.22508
• Monoisotopic Mass: 209.02589748
• SMILES: c1(=N)n(c2c(s1)cc([N+](=O)[O-])cc2)C
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)sc(=N)n2C
• InChI: InChI=1S/C8H7N3O2S/c1-10-6-3-2-5(11(12)13)4-7(6)14-8(10)9/h2-4,9H,1H3
• InChIKey: YNEYOQIUYCTUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-nitro-2,3-dihydro-1,3-benzothiazol-2-imine
• IUPAC Traditional name: 3-methyl-6-nitro-1,3-benzothiazol-2-imine
• Synonyms: 3-Methyl-6-nitro-3H-benzothiazol-2-ylideneamine

Database IDs

• CAS Number: 99700-95-5
• MDL Number: MFCD00158819
• PubChem SID: 164285451
• PubChem CID: 610527

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8605756
• LogD (pH = 7.4): 1.9622942
• Log P: 1.9637595
• Molar Refractivity: 66.739 cm^3
• Polarizability: 20.108257 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%