Information
Ceftibuten Dihydrate is the dihydrate form of ceftibuten, a semisynthetic, beta-lactamase-stable, third-generation cephalosporin with antibacterial activity.
| Sonrisas canónicas | C1C=C(N2C(S1)C(C2=O)NC(=O)C(=CCC(=O)O)C3=CSC(=N3)N)C(=O)O.O.O |
|---|---|
| IUPAC Name | (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate |
| InChIKey | SSWTVBYDDFPFAF-DKOGRLLHSA-N |
| INCHI | 1S/C15H14N4O6S2.2H2O/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19;;/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25);2*1H2/b6-1-;;/t10-,13-;;/m1../s1 |
| Isómeros SMILES | C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\CC(=O)O)/C3=CSC(=N3)N)C(=O)O.O.O |
| CAS alternativo | 118081-37-1 |
| Peso molecular | 446.46 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Lactams |
| Subclass | Beta lactams |
| Intermediate Tree Nodes | Cephems |
| Direct Parent | Cephalosporins |
| Alternative Parents | N-acyl-alpha amino acids and derivatives 2,4-disubstituted thiazoles 1,3-thiazines 2-amino-1,3-thiazoles Dicarboxylic acids and derivatives N-acyl amines Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Azetidines Dialkylthioethers Carboxylic acids Azacyclic compounds Thiohemiaminal derivatives Carbonyl compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - 2,4-disubstituted 1,3-thiazole - Meta-thiazine - N-acyl-amine - Dicarboxylic acid or derivatives - 1,3-thiazol-2-amine - Azole - Tertiary carboxylic acid amide - Thiazole - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Amino acid - Azetidine - Carboxamide group - Carboxylic acid derivative - Thioether - Hemithioaminal - Dialkylthioether - Azacycle - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Primary amine - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Descripción | 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 | hydrate |
| Peso molecular | 446.500 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 6 |
| Exact Mass | 446.057 Da |
| Monoisotopic Mass | 446.057 Da |
| Topological Polar Surface Area | 218.000 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 755.000 |
| 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 | 3 |
