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

• ChemBase ID: 11147
• Molecular Formular: C12H11FN2O3S
• Molecular Mass: 282.2907432
• Monoisotopic Mass: 282.04744144
• SMILES: C\1(=N/c2ccc(F)cc2)/N(C(=O)CC(S1)C(=O)O)C
• Canonical SMILES: CN1C(=O)CC(S/C/1=N/c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C12H11FN2O3S/c1-15-10(16)6-9(11(17)18)19-12(15)14-8-4-2-7(13)3-5-8/h2-5,9H,6H2,1H3,(H,17,18)/b14-12+
• InChIKey: TZEVEERZPLQFTQ-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5931-69-1
• MDL Number: MFCD01907703
• PubChem SID: 160974454
• PubChem CID: 2877219

CALCULATED PROPERTIES

• Acid pKa: 3.157481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25072578
• LogD (pH = 7.4): -1.2330468
• Log P: 1.2955244
• Molar Refractivity: 69.9276 cm^3
• Polarizability: 25.970165 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