(2E)-2-[(3,4-dimethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid

• ChemBase ID: 11148
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: C\1(=N/c2cc(c(cc2)C)C)/N(C(=O)CC(S1)C(=O)O)C
• Canonical SMILES: OC(=O)C1CC(=O)N(/C(=N\c2ccc(c(c2)C)C)/S1)C
• InChI: InChI=1S/C14H16N2O3S/c1-8-4-5-10(6-9(8)2)15-14-16(3)12(17)7-11(20-14)13(18)19/h4-6,11H,7H2,1-3H3,(H,18,19)/b15-14+
• InChIKey: QXKFTZUXGCZZHR-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[(3,4-dimethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid
• IUPAC Traditional name: (2E)-2-[(3,4-dimethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid
• Synonyms: 2-(3,4-Dimethyl-phenylimino)-3-methyl-4-oxo-[1,3]thiazinane-6-carboxylic acid

Database IDs

• MDL Number: MFCD01907706
• PubChem SID: 160974455
• PubChem CID: 3129133

CALCULATED PROPERTIES

• Acid pKa: 3.1427138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2893049
• LogD (pH = 7.4): -0.2581103
• Log P: 2.0116704
• Molar Refractivity: 79.7936 cm^3
• Polarizability: 29.72804 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false