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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=CN=NS4)C(=O)O |
|---|---|
| IUPAC Name | (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| InChIKey | CXHKZHZLDMQGFF-ZSDSSEDPSA-N |
| INCHI | 1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1 |
| Isomeric SMILES | CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4=CN=NS4)C(=O)O |
| Alternate CAS | 82219-78-1 |
| PubChem CID | 6336505 |
| MeSH Entry Terms | 7 beta-(2-(2-aminothiazol-4-yl)-2-methoxyiminoacetamido)-3-((1,2,3-thiadiazol-5-yl)thiomethyl)ceph-3-em-4-carboxylic acid;7-(2-(2-amino-4-thiazolyl)-2-methoxyiminoacetamido)-3-((1,2,3-thiadiazol-5-yl)thiomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Lactams |
| Subclass | Beta lactams |
| Intermediate Tree Nodes | Cephems |
| Direct Parent | Cephalosporins |
| Alternative Parents | N-acyl-alpha amino acids and derivatives Alkylarylthioethers 2,4-disubstituted thiazoles 1,3-thiazines 2-amino-1,3-thiazoles Heteroaromatic compounds Thiadiazoles Tertiary carboxylic acid amides Azetidines Amino acids Secondary carboxylic acid amides Thiohemiaminal derivatives Dialkylthioethers Carboxylic acids Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary amines |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Aryl thioether - 2,4-disubstituted 1,3-thiazole - Alkylarylthioether - Meta-thiazine - 1,3-thiazol-2-amine - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiadiazole - Thiazole - Amino acid or derivatives - Azetidine - Carboxamide group - Amino acid - Secondary carboxylic acid amide - Hemithioaminal - Thioether - Sulfenyl compound - Dialkylthioether - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Primary amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as cephalosporins. These are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof. |
| External Descriptors | cephalosporin |
| Molecular Weight | 513.600 g/mol |
|---|---|
| XLogP3 | -0.200 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 8 |
| Exact Mass | 513.002 Da |
| Monoisotopic Mass | 513.002 Da |
| Topological Polar Surface Area | 280.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 859.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
![(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid , CAS No.82219-78-1](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)