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

• ChemBase ID: 263687
• Molecular Formular: C12H9N3O2S
• Molecular Mass: 259.28376
• Monoisotopic Mass: 259.04154754
• SMILES: S1(=O)(=O)N=C(Nc2c1cccn2)c1ccccc1
• Canonical SMILES: O=S1(=O)N=C(Nc2c1cccn2)c1ccccc1
• InChI: InChI=1S/C12H9N3O2S/c16-18(17)10-7-4-8-13-12(10)14-11(15-18)9-5-2-1-3-6-9/h1-8H,(H,13,14,15)
• InChIKey: NEQNVSVRPNWIPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-4H-1λ^6,2,4,5-pyrido[2,3-e][1λ^6,2,4]thiadiazine-1,1-dione
• IUPAC Traditional name: 3-phenyl-4H-1λ^6,2,4,5-pyrido[2,3-e][1λ^6,2,4]thiadiazine-1,1-dione
• Synonyms: 3-phenyl-4H-1$l^{6},2,4,5-pyrido[2,3-e][1,2,4]thiadiazine-1,1-dione

Database IDs

• MDL Number: MFCD13196152
• PubChem SID: 164319597
• PubChem CID: 15864346

CALCULATED PROPERTIES

• Acid pKa: 9.53501
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6273357
• LogD (pH = 7.4): 1.6243786
• Log P: 1.6274014
• Molar Refractivity: 68.8631 cm^3
• Polarizability: 26.140785 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.587

Product Information

• Purity: 95%