5-(2,5-dimethoxyphenyl)-2-methyl-1,1-dioxo-2H-1$l^{6},2,6-thiadiazine-3-carboxylic acid

• ChemBase ID: 38049
• Molecular Formular: C13H14N2O6S
• Molecular Mass: 326.32506
• Monoisotopic Mass: 326.05725718
• SMILES: S1(=O)(=O)N(C(=CC(=N1)c1c(ccc(c1)OC)OC)C(=O)O)C
• Canonical SMILES: COc1ccc(cc1C1=NS(=O)(=O)N(C(=C1)C(=O)O)C)OC
• InChI: InChI=1S/C13H14N2O6S/c1-15-11(13(16)17)7-10(14-22(15,18)19)9-6-8(20-2)4-5-12(9)21-3/h4-7H,1-3H3,(H,16,17)
• InChIKey: GTILMMURGYSOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dimethoxyphenyl)-2-methyl-1,1-dioxo-2H-1$l^{6},2,6-thiadiazine-3-carboxylic acid
• IUPAC Traditional name: 5-(2,5-dimethoxyphenyl)-2-methyl-1,1-dioxo-1$l^{6},2,6-thiadiazine-3-carboxylic acid
• Synonyms: 5-(2,5-Dimethoxyphenyl)-2-methyl-2H-1,2,6-thiadiazine-3-carboxylic acid 1,1-dioxide

Database IDs

• MDL Number: MFCD08106872
• PubChem SID: 161001356
• PubChem CID: 17096183

CALCULATED PROPERTIES

• Acid pKa: 3.1664352
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.1338193
• LogD (pH = 7.4): -3.2762232
• Log P: 0.17493883
• Molar Refractivity: 78.6487 cm^3
• Polarizability: 30.310335 Å^3
• Polar Surface Area: 105.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false