2-(4-hydroxy-2-methyl-1,1-dioxo-2H-1λ6,2-benzothiazine-3-amido)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 163767
• Molecular Formular: C14H11N3O6S2
• Molecular Mass: 381.38364
• Monoisotopic Mass: 381.00892709
• SMILES: c1ccc2c(c1)C(=C(N(S2(=O)=O)C)C(=O)Nc1sc(cn1)C(=O)O)O
• Canonical SMILES: O=C(C1=C(O)c2ccccc2S(=O)(=O)N1C)Nc1ncc(s1)C(=O)O
• InChI: InChI=1S/C14H11N3O6S2/c1-17-10(12(19)16-14-15-6-8(24-14)13(20)21)11(18)7-4-2-3-5-9(7)25(17,22)23/h2-6,18H,1H3,(H,20,21)(H,15,16,19)
• InChIKey: MTQQFYLGAZXHTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-2-methyl-1,1-dioxo-2H-1λ^6,2-benzothiazine-3-amido)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ^6,2-benzothiazine-3-amido)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-[[(4-Hydroxy-2-methyl-1,1-dioxido-2H-1,2-benzothiazin-3-yl)carbonyl]amino]-5-thiazolecarboxylic Acid; 5'-Carboxy Meloxicam

Database IDs

• CAS Number: 130262-93-0
• PubChem SID: 162257902
• PubChem CID: 54750414

CALCULATED PROPERTIES

• Acid pKa: 3.157375
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.6780245
• LogD (pH = 7.4): -5.2838717
• Log P: 0.7447429
• Molar Refractivity: 90.6089 cm^3
• Polarizability: 33.896732 Å^3
• Polar Surface Area: 136.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Beige to Pale Brown Solid
• Melting Point: >200°C ( dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C178725

A metabolite of Meloxicam.