≥90% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CN1C2=CC=CC=C2C(=C(S1(=O)=O)C(=S)NC3=CC(=C(C=C3)F)Cl)O |
|---|---|
| IUPAC Name | N-(3-chloro-4-fluorophenyl)-4-hydroxy-1-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbothioamide |
| InChIKey | LXMFPEBNMMSROW-UHFFFAOYSA-N |
| INCHI | 1S/C16H12ClFN2O3S2/c1-20-13-5-3-2-4-10(13)14(21)15(25(20,22)23)16(24)19-9-6-7-12(18)11(17)8-9/h2-8,21H,1H3,(H,19,24) |
| Isomeric SMILES | CN1C2=CC=CC=C2C(=C(S1(=O)=O)C(=S)NC3=CC(=C(C=C3)F)Cl)O |
| PubChem CID | 135501753 |
| Molecular Weight | 398.86 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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 | Chlorobenzenes Fluorobenzenes Organosulfonamides Aryl chlorides Aryl fluorides Organic sulfonamides Propargyl-type 1,3-dipolar organic compounds Alkylthiols Azacyclic compounds Imidothioic acids and derivatives Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Organooxygen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzothiazine - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Alkylthiol - Imidothioic acid or derivatives - Organosulfur compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organofluoride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - 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 | Not available |
| Molecular Weight | 398.900 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 397.996 Da |
| Monoisotopic Mass | 397.996 Da |
| Topological Polar Surface Area | 110.000 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 679.000 |
| 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 |
