![ethyl 4-({4-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-oxobutanoate structure](/static/products/847/847400-98-0.png)
ethyl 4-({4-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-oxobutanoate
TL;DR: ethyl 4-({4-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-oxobutanoate (CAS 847400-98-0) is a chemical compound with molecular formula C17H18N4O4S2 and molecular weight 406.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
Also Known As: ethyl 4-({4-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-oxobutanoate, ethyl 4-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)-3-oxobutanoate, ethyl 4-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate, ethyl 4-({4-methyl-5-[(2-oxo-1,3-benzothiazol-3(2H)-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)-3-oxobutanoate, ethyl 4-{4-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzothiazolidin-3-yl)methyl]-4H-1,2,4-triazol-3-ylthio}acetoacetate
| Molecular Formula | C17H18N4O4S2 |
|---|---|
| Molecular Weight | 406.08 g/mol |
| LogP | 1.8542 |
| Topological Polar Surface Area | 96.08 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 406.07693 |
| Heavy Atoms | 27 |
| Complexity | 1037.1547 |
Chemical Identifiers
| CAS Number | 847400-98-0 |
|---|---|
| SMILES | CCOC(=O)CC(=O)CSC1=NN=C(N1C)CN2C3=CC=CC=C3SC2=O |
Product Overview
ethyl 4-({4-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-oxobutanoate (CAS 847400-98-0), with molecular formula C17H18N4O4S2 and molecular weight 406.08 g/mol. IUPAC: ethyl 4-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate.
Chemical Property Profile of ethyl 4-({4-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-oxobutanoate
Property Insights of ethyl 4-({4-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-oxobutanoate
The XLogP value of 1.8542 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl 4-({4-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-oxobutanoate. The TPSA of 96.08 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 4-({4-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-oxobutanoate. Following Lipinski's Rule of Five, ethyl 4-({4-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-oxobutanoate 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 4-({4-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-oxobutanoate?
The CAS number of ethyl 4-({4-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-oxobutanoate is 847400-98-0.
What is the molecular formula of ethyl 4-({4-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-oxobutanoate?
The molecular formula of ethyl 4-({4-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-oxobutanoate is C17H18N4O4S2.
What is the molecular weight of ethyl 4-({4-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-oxobutanoate?
The molecular weight of ethyl 4-({4-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-oxobutanoate is 406.08 g/mol.
Where can I buy ethyl 4-({4-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-oxobutanoate?
You can request a quote for ethyl 4-({4-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-oxobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 4-({4-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-oxobutanoate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 4-({4-methyl-5-[(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3-oxobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.