CAS 10353-05-6

(6R-trans)-1-[[2-carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridinium thiocyanate

Description:

The chemical substance known as (6R-trans)-1-[[2-carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridinium thiocyanate, with the CAS number 10353-05-6, is a complex organic compound characterized by its bicyclic structure and multiple functional groups. It features a pyridinium moiety, which contributes to its solubility and potential biological activity. The presence of a thiocyanate group suggests possible interactions with biological systems, potentially influencing its pharmacological properties. The compound also contains a thia and an azabicyclic framework, which may enhance its stability and reactivity. Its carboxylic acid group indicates acidic properties, while the oxo and amino functionalities may play critical roles in its reactivity and interactions with other molecules. Overall, this compound's intricate structure and diverse functional groups suggest potential applications in medicinal chemistry, particularly in the development of novel therapeutic agents. However, specific biological activities and properties would require further investigation through experimental studies.

Formula: C₂₀H₁₈N₄O₄S₃

InChI: InChI=1/C19H17N3O4S2.CHNS/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21;2-1-3/h1-8,15,18H,9-11H2,(H-,20,23,25,26);3H

InChI key: InChIKey=LPLXQTKHCISMBB-KQKCUOLZSA-N

SMILES: C(O)(=O)C=1N2[C@@]([C@H](NC(CC3=CC=CS3)=O)C2=O)(SCC1C[N+]=4C=CC=CC4)[H].C(#N)[S-]

Synonyms:

• 8-Oxo-3-(Pyridin-1-Ium-1-Ylmethyl)-7-[[2-(2-Thienyl)Acetyl]Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid Thiocyanate
• Pyridinium, 1-[[(6R,7R)-2-carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, thiocyanate
• Pyridinium, 1-[[2-carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, (6R-trans)-, thiocyanate
• Pyridinium, 1-[[2-carboxy-8-oxo-7-[2-(2-thienyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, hydroxide, inner salt, monothiocyanate
• Thiocyanic acid, compd. with 1-[[2-carboxy-8-oxo-7-[2-(2-thienyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridinium hydroxide inner salt (1:1)
• (6R-trans)-1-[[2-Carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridinium thiocyanate
• (6R-trans)-1-((2-Carboxy-8-oxo-7-((2-thienylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)pyridinium thiocyanate

1-[[(6R,7R)-2-Carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-pyridinium Thiocyanate

Controlled Product

CAS: 10353-05-6

Applications 1-[[(6R,7R)-2-Carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-pyridinium Thiocyanate is an intermediate used in the synthesis of Cephaloridine Monohydrate (C258600), which is a derivative of Cephalosporine C (C258750), an antibiotic used to study the effect of transpeptidase expression, binding, and inhibition on bacterial cell wall mucopeptide synthesis.
References Staub, I. et al.: J. Am. Clin. Soc., 130, 13400 (2008);

Formula: C₁₉H₁₈N₃O₄S₂·CNS

Color and Shape: Neat

Molecular weight: 474.52

Ref: TR-C178925