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

• ChemBase ID: 11149
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: C\1(=N/c2ccc(cc2)OC)/N(C(=O)CC(S1)C(=O)O)C
• Canonical SMILES: COc1ccc(cc1)/N=C\1/SC(CC(=O)N1C)C(=O)O
• InChI: InChI=1S/C13H14N2O4S/c1-15-11(16)7-10(12(17)18)20-13(15)14-8-3-5-9(19-2)6-4-8/h3-6,10H,7H2,1-2H3,(H,17,18)/b14-13+
• InChIKey: SHHMYICJNAACAQ-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 309265-90-5
• MDL Number: MFCD01819448
• PubChem SID: 160974456
• PubChem CID: 2877666

CALCULATED PROPERTIES

• Acid pKa: 2.8096492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.028037403
• LogD (pH = 7.4): -1.5101849
• Log P: 0.76262105
• Molar Refractivity: 76.1744 cm^3
• Polarizability: 28.758257 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false