Desfuroyl Ceftiofur , CAS No.120882-22-6

CAS: 120882-22-6 Cat. No.: D951937 Formula: C₁₄H₁₅N₅O₅S₃ Peso molecolare: 429.49 PubChem CID: 9576866

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Condizioni di conservazione di stoccaggio

Store at -20°C,Desiccated

Spedito in

Ice chest + Ice pads

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Tipo di azione

INHIBITOR

Nomi e identificatori

• Sorrisi canonici: CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CS)C(=O)O
• IUPAC Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• InChIKey: OITCOWCNESRWSM-RWFJUVPESA-N
• INCHI: 1S/C14H15N5O5S3/c1-24-18-7(6-4-27-14(15)16-6)10(20)17-8-11(21)19-9(13(22)23)5(2-25)3-26-12(8)19/h4,8,12,25H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7+/t8-,12-/m1/s1
• Isomeri SMILES: CO/N=C(\C1=CSC(=N1)N)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CS)C(=O)O
• PubChem CID: 9576866
• Peso molecolare: 429.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Lactams
      • Subclass Beta lactams
        • Level5 Cephems
          • Level6 Cephalosporins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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 Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Azetidines Dialkylthioethers Carboxylic acids Azacyclic compounds Thiohemiaminal derivatives Alkylthiols Monocarboxylic acids and derivatives Carbonyl compounds Primary amines 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 - 1,3-thiazol-2-amine - Heteroaromatic compound - Azole - Thiazole - Tertiary carboxylic acid amide - Amino acid - Amino acid or derivatives - Azetidine - Carboxamide group - Secondary carboxylic acid amide - Alkylthiol - Azacycle - Dialkylthioether - Hemithioaminal - Carboxylic acid derivative - Carboxylic acid - Thioether - Monocarboxylic acid or derivatives - Organic oxide - Carbonyl group - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Primary amine - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Descrizione: 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: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Indice di rifrazione: n20D1.86 (Predicted)
• Punto di ebollizione (°C): 709.98° C (Predicted)
• Punto di fusione (°C): >175° C (lit.)(dec.)
• Peso molecolare: 429.500 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 429.024 Da
• Monoisotopic Mass: 429.024 Da
• Topological Polar Surface Area: 202.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 730.000
• 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