for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | CCC1=CC(=C(S1)NC(=O)CC2C(=O)NC3=C(S2)C=CC(=C3)C(F)(F)F)C(=O)OC |
|---|---|
| IUPAC Name | methyl 5-ethyl-2-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiophene-3-carboxylate |
| InChIKey | SGOLXHJEJWGNOG-UHFFFAOYSA-N |
| INCHI | 1S/C19H17F3N2O4S2/c1-3-10-7-11(18(27)28-2)17(29-10)24-15(25)8-14-16(26)23-12-6-9(19(20,21)22)4-5-13(12)30-14/h4-7,14H,3,8H2,1-2H3,(H,23,26)(H,24,25) |
| Molecular Weight | 458.500 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Thiophene carboxylic acids and derivatives 2,3,5-trisubstituted thiophenes N-arylamides Alkylarylthioethers 1,4-thiazines Benzenoids Vinylogous amides Methyl esters Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Monocarboxylic acids and derivatives Organofluorides Organopnictogen compounds Organic oxides Alkyl fluorides Carbonyl compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzothiazine - Aryl thioether - Thiophene carboxylic acid or derivatives - N-arylamide - 2,3,5-trisubstituted thiophene - Alkylarylthioether - Para-thiazine - Benzenoid - Thiophene - Heteroaromatic compound - Methyl ester - Vinylogous amide - Carboxamide group - Carboxylic acid ester - Lactam - Secondary carboxylic acid amide - Thioether - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organonitrogen compound - Alkyl halide - Alkyl fluoride - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic oxide - 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 | 458.500 g/mol |
|---|---|
| XLogP3 | 4.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 6 |
| Exact Mass | 458.058 Da |
| Monoisotopic Mass | 458.058 Da |
| Topological Polar Surface Area | 138.000 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 679.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![methyl 5-ethyl-2-({[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetyl}amino)-3-thiophenecarboxylate , CAS No.691376-84-8](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)