Isoxicam is a potent, orally active, nonsteroidal anti-inflammatory drug.
| Canonical Smiles | CC1=CC(=NO1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O |
|---|---|
| IUPAC Name | 4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide |
| InChIKey | YYUAYBYLJSNDCX-UHFFFAOYSA-N |
| INCHI | 1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19) |
| Isomeric SMILES | CC1=CC(=NO1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O |
| Molecular Weight | 335.34 |
| Reaxy-Rn | 577221 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=577221&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzothiazines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzothiazines |
| Alternative Parents | Alpha amino acids and derivatives Organosulfonamides Benzenoids 1,2-thiazines Vinylogous acids Isoxazoles Heteroaromatic compounds N-acylimines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alpha-amino acid or derivatives - Benzothiazine - Ortho-thiazine - Organosulfonic acid amide - Benzenoid - Azole - Isoxazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Vinylogous acid - Heteroaromatic compound - N-acylimine - Carboxylic acid derivative - Azacycle - Oxacycle - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
| External Descriptors | monocarboxylic acid amide - isoxazoles - benzothiazine |
| Melt Point(°C) | >240ºC |
|---|---|
| Molecular Weight | 335.340 g/mol |
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 2 |
| Exact Mass | 335.058 Da |
| Monoisotopic Mass | 335.058 Da |
| Topological Polar Surface Area | 121.000 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 627.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
