methyl 2-{[(2,6-dichloropyridin-4-yl)carbamoyl]amino}-4-oxo-4H-1,3-thiazine-6-carboxylate

• ChemBase ID: 84409
• Molecular Formular: C12H8Cl2N4O4S
• Molecular Mass: 375.18732
• Monoisotopic Mass: 373.96433112
• SMILES: n1c(sc(cc1=O)C(=O)OC)NC(=O)Nc1cc(nc(c1)Cl)Cl
• Canonical SMILES: COC(=O)c1cc(=O)nc(s1)NC(=O)Nc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C12H8Cl2N4O4S/c1-22-10(20)6-4-9(19)17-12(23-6)18-11(21)15-5-2-7(13)16-8(14)3-5/h2-4H,1H3,(H2,15,16,17,18,19,21)
• InChIKey: BUFTXUPWUFUIHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2,6-dichloropyridin-4-yl)carbamoyl]amino}-4-oxo-4H-1,3-thiazine-6-carboxylate
• IUPAC Traditional name: methyl 2-{[(2,6-dichloropyridin-4-yl)carbamoyl]amino}-4-oxo-1,3-thiazine-6-carboxylate
• Synonyms: methyl 2-({[(2,6-dichloro-4-pyridyl)amino]carbonyl}amino)-4-oxo-4H-1,3-thiazine-6-carboxylate

Database IDs

• MDL Number: MFCD00125191
• PubChem SID: 162071525
• PubChem CID: 2782058

CALCULATED PROPERTIES

• Acid pKa: 11.408123
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2116554
• LogD (pH = 7.4): 2.2116175
• Log P: 2.2116559
• Molar Refractivity: 88.6673 cm^3
• Polarizability: 32.530823 Å^3
• Polar Surface Area: 109.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true