3-methyl-2H-1λ6,2,4,5-pyrido[2,3-e][1λ6,2,4]thiadiazine-1,1-dione

• ChemBase ID: 263544
• Molecular Formular: C7H7N3O2S
• Molecular Mass: 197.21438
• Monoisotopic Mass: 197.02589748
• SMILES: S1(=O)(=O)NC(=Nc2c1cccn2)C
• Canonical SMILES: CC1=Nc2ncccc2S(=O)(=O)N1
• InChI: InChI=1S/C7H7N3O2S/c1-5-9-7-6(3-2-4-8-7)13(11,12)10-5/h2-4H,1H3,(H,8,9,10)
• InChIKey: BTHSSYLQNVNWJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2H-1λ^6,2,4,5-pyrido[2,3-e][1λ^6,2,4]thiadiazine-1,1-dione
• IUPAC Traditional name: 3-methyl-2H-1λ^6,2,4,5-pyrido[2,3-e][1λ^6,2,4]thiadiazine-1,1-dione
• Synonyms: 3-methyl-2H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide

Database IDs

• MDL Number: MFCD01690018
• PubChem SID: 164319454
• PubChem CID: 116790

CALCULATED PROPERTIES

• Acid pKa: 6.7563953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.115070246
• LogD (pH = 7.4): -0.6502461
• Log P: -0.09438392
• Molar Refractivity: 48.626 cm^3
• Polarizability: 18.456745 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.322

Product Information

• Purity: 95%