3-{hydroxy[(pyridin-2-yl)amino]methylidene}-2-methyl-3,4-dihydro-2H-1λ6,2-benzothiazine-1,1,4-trione

• ChemBase ID: 271221
• Molecular Formular: C15H13N3O4S
• Molecular Mass: 331.34642
• Monoisotopic Mass: 331.06267691
• SMILES: S1(=O)(=O)N(/C(=C(/Nc2ncccc2)\O)/C(=O)c2c1cccc2)C
• Canonical SMILES: O/C(=C\1/C(=O)c2ccccc2S(=O)(=O)N1C)/Nc1ccccn1
• InChI: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,20H,1H3,(H,16,17)
• InChIKey: LDJVNWFKNMYYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{hydroxy[(pyridin-2-yl)amino]methylidene}-2-methyl-3,4-dihydro-2H-1λ^6,2-benzothiazine-1,1,4-trione
• IUPAC Traditional name: 3-[hydroxy(pyridin-2-ylamino)methylidene]-2-methyl-1λ^6,2-benzothiazine-1,1,4-trione
• Synonyms: 3-[hydroxy(pyridin-2-ylamino)methylidene]-2-methyl-3,4-dihydro-2H-1$l^{6},2-benzothiazine-1,1,4-trione

Database IDs

• MDL Number: MFCD00057317
• PubChem SID: 164327131
• PubChem CID: 54676228

CALCULATED PROPERTIES

• Acid pKa: 7.5554237
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.230431
• LogD (pH = 7.4): 1.0765729
• Log P: 1.3089457
• Molar Refractivity: 96.1692 cm^3
• Polarizability: 32.561253 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.438

Product Information

• Purity: 95%