2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate
TL;DR: 2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate (CAS 67855-52-1) is a chemical compound with molecular formula C17H19N5O8S and molecular weight 453.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-ethyl-2-nitroimidazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Also Known As: 2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-(((5-ethyl-2-nitro-1H-imidazol-1-yl)acetyl)amino)-8-oxo-, (6R-trans)-, (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-ethyl-2-nitroimidazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R,7R)-3-[(Acetyloxy)methyl]-7-[2-(5-ethyl-2-nitro-1H-imidazol-1-yl)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, BRN 5398148
| Molecular Formula | C17H19N5O8S |
|---|---|
| Molecular Weight | 453.10 g/mol |
| LogP | -0.3446 |
| Topological Polar Surface Area | 173.97 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Exact Mass | 453.09543 |
| Heavy Atoms | 31 |
| Complexity | 1002.6447 |
Chemical Identifiers
| CAS Number | 67855-52-1 |
|---|---|
| SMILES | CCC1=CN=C(N1CC(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)C)C(=O)O)[N+](=O)[O-] |
Product Overview
2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate (CAS 67855-52-1), with molecular formula C17H19N5O8S and molecular weight 453.10 g/mol. IUPAC: (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-ethyl-2-nitroimidazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
Chemical Property Profile of 2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate
Property Insights of 2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate
The XLogP value of -0.3446 indicates that 2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 173.97 Ų indicates high polarity, suggesting 2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate has 2 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate?
The CAS number of 2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate is 67855-52-1.
What is the molecular formula of 2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate?
The molecular formula of 2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate is C17H19N5O8S.
What is the molecular weight of 2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate?
The molecular weight of 2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate is 453.10 g/mol.
Where can I buy 2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate?
You can request a quote for 2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate?
Yes, KEHONG BIO provides custom synthesis services for 2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.