MC-02479 - Moligand™ , CAS No.189448-35-9

CAS: 189448-35-9 Cat. No.: M611755 PubChem CID: 53435991

GRADE & PURITY Moligand™

Synonyms

3-[(3-{[(2-Aminoethyl)sulfanyl]methyl}pyridin-4-yl)sulfanyl]-7-{[2-(5-chloro-2-imino-2,3-dihydro-1,3-thiazol-4-yl)-1-hydroxy-2-(hydroxyimino)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | GTPL11033 | DTXSID90940461 | 7-[[2

Storage

Room temperature

Specifications

Synonyms

3-[(3-{[(2-Aminoethyl)sulfanyl]methyl}pyridin-4-yl)sulfanyl]-7-{[2-(5-chloro-2-imino-2, 3-dihydro-1, 3-thiazol-4-yl)-1-hydroxy-2-(hydroxyimino)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | GTPL11033 | DTXSID90940461 | 7-[[2

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: NCCSCc1cnccc1SC1=C(C(=O)O)N2C(SC1)C(C2=O)NC(=O)C(=NO)c1nc(sc1Cl)N
• IUPAC Name: 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[3-(2-aminoethylsulfanylmethyl)pyridin-4-yl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• InChIKey: LTUWUNMGTLOPNC-UHFFFAOYSA-N
• INCHI: 1S/C20H20ClN7O5S4/c21-15-11(26-20(23)37-15)12(27-33)16(29)25-13-17(30)28-14(19(31)32)10(7-35-18(13)28)36-9-1-3-24-5-8(9)6-34-4-2-22/h1,3,5,13,18,33H,2,4,6-7,22H2,(H2,23,26)(H,25,29)(H,31,32)
• Isomeric SMILES: C1C(=C(N2C(S1)C(C2=O)NC(=O)C(=NO)C3=C(SC(=N3)N)Cl)C(=O)O)SC4=C(C=NC=C4)CSCCN
• PubChem CID: 53435991

Taxonomic Classification

Taxonomy Tree

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

• 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 2,4,5-trisubstituted thiazoles Aryl thioethers Vinylogous thioesters 1,3-thiazines 2-amino-1,3-thiazoles Aryl chlorides Pyridines and derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Ketoximes Thioenol ethers Azetidines Secondary carboxylic acid amides Amino acids Thiohemiaminal derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Organochlorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Aryl thioether - 2,4,5-trisubstituted 1,3-thiazole - Meta-thiazine - Pyridine - Aryl chloride - 1,3-thiazol-2-amine - Vinylogous thioester - Aryl halide - Ketoxime - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiazole - Azole - Amino acid or derivatives - Amino acid - Thioenolether - Carboxamide group - Secondary carboxylic acid amide - Azetidine - Azacycle - Dialkylthioether - Sulfenyl compound - Hemithioaminal - Thioether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Amine - Organic oxide - Primary amine - Primary aliphatic amine - Organic oxygen compound - Organosulfur compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - 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: 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