| Canonical Smiles | CCOC(=O)NC1=C(C(=NS1)C)C(=O)O |
|---|---|
| IUPAC Name | 5-(ethoxycarbonylamino)-3-methyl-1,2-thiazole-4-carboxylic acid |
| InChIKey | GIEXPQJVVHEJFF-UHFFFAOYSA-N |
| INCHI | 1S/C8H10N2O4S/c1-3-14-8(13)9-6-5(7(11)12)4(2)10-15-6/h3H2,1-2H3,(H,9,13)(H,11,12) |
| Isomeric SMILES | CCOC(=O)NC1=C(C(=NS1)C)C(=O)O |
| PubChem CID | 25219683 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Thiazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiazolecarboxylic acids and derivatives |
| Alternative Parents | Vinylogous amides Heteroaromatic compounds Carbamate esters Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Thiazolecarboxylic acid or derivatives - Heteroaromatic compound - Vinylogous amide - Carbamic acid ester - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof). |
| External Descriptors | Not available |
| Molecular Weight | 230.240 g/mol |
|---|---|
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 230.036 Da |
| Monoisotopic Mass | 230.036 Da |
| Topological Polar Surface Area | 117.000 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 261.000 |
| 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 |
![5-[(Ethoxycarbonyl)amino]-3-methylisothiazole-4-carboxylic acid , CAS No.22131-50-6](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)