5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((5-ethyl-2-nitro-1H-imidazol-1-yl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)-
TL;DR: 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((5-ethyl-2-nitro-1H-imidazol-1-yl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)- (CAS 67855-53-2) is a chemical compound with molecular formula C18H19N7O6S3 and molecular weight 525.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6R,7R)-7-[[2-(5-ethyl-2-nitroimidazol-1-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Also Known As: 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((5-ethyl-2-nitro-1H-imidazol-1-yl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)-, (6R,7R)-7-[[2-(5-ethyl-2-nitroimidazol-1-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R,7R)-7-[2-(5-Ethyl-2-nitro-1H-imidazol-1-yl)acetamido]-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, BRN 5399725, RefChem:304984
| Molecular Formula | C18H19N7O6S3 |
|---|---|
| Molecular Weight | 525.06 g/mol |
| LogP | 1.04452 |
| Topological Polar Surface Area | 173.45 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 9 |
| Exact Mass | 525.0559 |
| Heavy Atoms | 34 |
| Complexity | 1208.5271 |
Chemical Identifiers
| CAS Number | 67855-53-2 |
|---|---|
| SMILES | CCC1=CN=C(N1CC(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4=NN=C(S4)C)C(=O)O)[N+](=O)[O-] |
Product Overview
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((5-ethyl-2-nitro-1H-imidazol-1-yl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)- (CAS 67855-53-2), with molecular formula C18H19N7O6S3 and molecular weight 525.06 g/mol. IUPAC: (6R,7R)-7-[[2-(5-ethyl-2-nitroimidazol-1-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
Chemical Property Profile of 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((5-ethyl-2-nitro-1H-imidazol-1-yl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)-
Property Insights of 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((5-ethyl-2-nitro-1H-imidazol-1-yl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)-
The XLogP value of 1.04452 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((5-ethyl-2-nitro-1H-imidazol-1-yl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)-. The TPSA of 173.45 Ų indicates high polarity, suggesting 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((5-ethyl-2-nitro-1H-imidazol-1-yl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)- may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((5-ethyl-2-nitro-1H-imidazol-1-yl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)- has 2 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((5-ethyl-2-nitro-1H-imidazol-1-yl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)-?
The CAS number of 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((5-ethyl-2-nitro-1H-imidazol-1-yl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)- is 67855-53-2.
What is the molecular formula of 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((5-ethyl-2-nitro-1H-imidazol-1-yl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)-?
The molecular formula of 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((5-ethyl-2-nitro-1H-imidazol-1-yl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)- is C18H19N7O6S3.
What is the molecular weight of 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((5-ethyl-2-nitro-1H-imidazol-1-yl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)-?
The molecular weight of 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((5-ethyl-2-nitro-1H-imidazol-1-yl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)- is 525.06 g/mol.
Where can I buy 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((5-ethyl-2-nitro-1H-imidazol-1-yl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)-?
You can request a quote for 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((5-ethyl-2-nitro-1H-imidazol-1-yl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((5-ethyl-2-nitro-1H-imidazol-1-yl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)-?
Yes, KEHONG BIO provides custom synthesis services for 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((5-ethyl-2-nitro-1H-imidazol-1-yl)acetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-, (6R-trans)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.