N-[(2E)-3-(2H5)ethyl-5-methyl-2,3-dihydro-1,3-thiazol-2-ylidene]-4-hydroxy-2-methyl-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide

• ChemBase ID: 168615
• Molecular Formular: C16H17N3O4S2
• Molecular Mass: 379.45388
• Monoisotopic Mass: 379.06604804
• SMILES: c1cccc2c1C(=C(N(S2(=O)=O)C)C(=O)/N=c/1\n(cc(s1)C)CC)O
• Canonical SMILES: CCn1cc(s/c/1=N/C(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C)C
• InChI: InChI=1S/C16H17N3O4S2/c1-4-19-9-10(2)24-16(19)17-15(21)13-14(20)11-7-5-6-8-12(11)25(22,23)18(13)3/h5-9,20H,4H2,1-3H3/b17-16+
• InChIKey: OMOBKXDGWGHXMU-WUKNDPDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2E)-3-(^2H₅)ethyl-5-methyl-2,3-dihydro-1,3-thiazol-2-ylidene]-4-hydroxy-2-methyl-1,1-dioxo-2H-1λ^6,2-benzothiazine-3-carboxamide
• IUPAC Traditional name: N-[(2E)-3-(^2H₅)ethyl-5-methyl-1,3-thiazol-2-ylidene]-4-hydroxy-2-methyl-1,1-dioxo-1λ^6,2-benzothiazine-3-carboxamide
• Synonyms: N-[(2Z)-3-(Ethyl-d5)-5-methylthiazol-2-(3H)-ylidene]-4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxamide 1,1-Dioxide; 3-Ethyl-2-imine Meloxicam-d5

Database IDs

• PubChem SID: 162262747
• PubChem CID: 71316610

CALCULATED PROPERTIES

• Acid pKa: 4.6025534
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3803752
• LogD (pH = 7.4): -1.1882665
• Log P: 1.3245592
• Molar Refractivity: 100.0894 cm^3
• Polarizability: 37.842846 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E919952

Labelled Meloxicam (M216100) impurity.