10mM in DMSO for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs 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.
inhibiting NO production and TNFa
| ALogP | 0.679 |
|---|---|
| hba_count | 1 |
| Ligação rotativa | 5 |
| Sorrisos canónicos | CC1=[N+](C2=C(S1)C=C(C3=C2SC=C3)OC)CCCS(=O)(=O)[O-] |
|---|---|
| IUPAC Name | 3-(5-methoxy-2-methylthieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonate |
| InChIKey | IQFDEOOVCOQEJX-UHFFFAOYSA-N |
| INCHI | 1S/C14H15NO4S3/c1-9-15(5-3-7-22(16,17)18)13-12(21-9)8-11(19-2)10-4-6-20-14(10)13/h4,6,8H,3,5,7H2,1-2H3 |
| SMILES isoméricas | CC1=[N+](C2=C(S1)C=C(C3=C2SC=C3)OC)CCCS(=O)(=O)[O-] |
| Peso molecular | 357.47 |
| Reaxy-Rn | 52764150 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=52764150&ln= |
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 |
| Classe | Benzothiazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzothiazoles |
| Alternative Parents | 1-benzothiophenes Anisoles Alkyl aryl ethers Thiophenes Thiazoles Sulfonyls Organosulfonic acids Heteroaromatic compounds Alkanesulfonic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1,3-benzothiazole - Benzothiophene - 1-benzothiophene - Anisole - Alkyl aryl ether - Benzenoid - Azole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Thiazole - Thiophene - Alkanesulfonic acid - Heteroaromatic compound - Ether - Azacycle - Organic oxygen compound - Organosulfur compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound |
| Descrição | This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
| External Descriptors | Not available |
| DMSO (mM) Solubilidade máxima | 10 |
|---|---|
| Peso molecular | 357.500 g/mol |
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 357.016 Da |
| Monoisotopic Mass | 357.016 Da |
| Topological Polar Surface Area | 135.000 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 481.000 |
| 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 |
