ceftiolene - Moligand™ , CAS No.77360-52-2

CAS: 77360-52-2 Cat. No.: C608463 Peso molecular: 594.6

GRADE & PURITY Moligand™

Synonyms

Ceftiolenum | Cefatiolene | (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(E)-2-{[5,6-dioxo-4-(2-oxoethyl)-1,4,5,6-tetrahydro-1,2,4-triazin-3-yl]sulfanyl}ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Storage

Room temperature

Specifications

Sinónimos

Ceftiolenum | Cefatiolene | (6R, 7R)-7-{[(2Z)-2-(2-amino-1, 3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(E)-2-{[5, 6-dioxo-4-(2-oxoethyl)-1, 4, 5, 6-tetrahydro-1, 2, 4-triazin-3-yl]sulfanyl}ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Nombres e identificadores

• Sonrisas canónicas: CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C=CSC4=NNC(=O)C(=O)N4CC=O)C(=O)O
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-[[5,6-dioxo-4-(2-oxoethyl)-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• InChIKey: WJXAHFZIHLTPFR-JLRJEBFFSA-N
• INCHI: 1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10-/t11-,17-/m1/s1
• Isómeros SMILES: CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)/C=C/SC4=NNC(=O)C(=O)N4CC=O)C(=O)O
• Peso molecular: 594.6
• Reaxy-Rn: 29789448
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29789448&ln=

Taxonomic Classification

Taxonomy Tree

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

• 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 Aryl thioethers 2,4-disubstituted thiazoles 1,2,4-triazines 1,3-thiazines 2-amino-1,3-thiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Thioenol ethers Secondary carboxylic acid amides Amino acids Azetidines Carboxylic acids Thiohemiaminal derivatives Azacyclic compounds Sulfenyl compounds Dialkylthioethers Monocarboxylic acids and derivatives Primary amines Aldehydes Organic oxides Hydrocarbon derivatives
• 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 - Meta-thiazine - 1,2,4-triazine - 1,3-thiazol-2-amine - Triazine - Tertiary carboxylic acid amide - Thiazole - Heteroaromatic compound - Azole - Carboxamide group - Azetidine - Thioenolether - Amino acid or derivatives - Amino acid - Secondary carboxylic acid amide - Thioether - Hemithioaminal - Sulfenyl compound - Carboxylic acid derivative - Dialkylthioether - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organosulfur compound - Primary amine - Hydrocarbon derivative - Amine - Organic oxide - Aldehyde - 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: 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