ethyl 3-oxo-2-((4-(2-phenoxyethyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio)butanoate
TL;DR: ethyl 3-oxo-2-((4-(2-phenoxyethyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio)butanoate (CAS 843626-10-8) is a chemical compound with molecular formula C16H18N2O4S3 and molecular weight 398.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-oxo-2-[[4-(2-phenoxyethyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
Also Known As: ethyl 3-oxo-2-((4-(2-phenoxyethyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio)butanoate, ethyl 3-oxo-2-[[4-(2-phenoxyethyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate, ethyl 3-oxo-2-{[4-(2-phenoxyethyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl]sulfanyl}butanoate
| Molecular Formula | C16H18N2O4S3 |
|---|---|
| Molecular Weight | 398.04 g/mol |
| LogP | 3.36589 |
| Topological Polar Surface Area | 70.42 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 9 |
| Exact Mass | 398.04288 |
| Heavy Atoms | 25 |
| Complexity | 773.1871 |
Chemical Identifiers
| CAS Number | 843626-10-8 |
|---|---|
| SMILES | CCOC(=O)C(C(=O)C)SC1=NN(C(=S)S1)CCOC2=CC=CC=C2 |
Product Overview
ethyl 3-oxo-2-((4-(2-phenoxyethyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio)butanoate (CAS 843626-10-8), with molecular formula C16H18N2O4S3 and molecular weight 398.04 g/mol. IUPAC: ethyl 3-oxo-2-[[4-(2-phenoxyethyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate.
Chemical Property Profile of ethyl 3-oxo-2-((4-(2-phenoxyethyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio)butanoate
Property Insights of ethyl 3-oxo-2-((4-(2-phenoxyethyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio)butanoate
The XLogP value of 3.36589 indicates that ethyl 3-oxo-2-((4-(2-phenoxyethyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio)butanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 70.42 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 3-oxo-2-((4-(2-phenoxyethyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio)butanoate. Following Lipinski's Rule of Five, ethyl 3-oxo-2-((4-(2-phenoxyethyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio)butanoate has 0 hydrogen bond donor(s) and 8 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 ethyl 3-oxo-2-((4-(2-phenoxyethyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio)butanoate?
The CAS number of ethyl 3-oxo-2-((4-(2-phenoxyethyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio)butanoate is 843626-10-8.
What is the molecular formula of ethyl 3-oxo-2-((4-(2-phenoxyethyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio)butanoate?
The molecular formula of ethyl 3-oxo-2-((4-(2-phenoxyethyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio)butanoate is C16H18N2O4S3.
What is the molecular weight of ethyl 3-oxo-2-((4-(2-phenoxyethyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio)butanoate?
The molecular weight of ethyl 3-oxo-2-((4-(2-phenoxyethyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio)butanoate is 398.04 g/mol.
Where can I buy ethyl 3-oxo-2-((4-(2-phenoxyethyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio)butanoate?
You can request a quote for ethyl 3-oxo-2-((4-(2-phenoxyethyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio)butanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 3-oxo-2-((4-(2-phenoxyethyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio)butanoate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 3-oxo-2-((4-(2-phenoxyethyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio)butanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.