![methyl 4-{[({5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate structure](/static/products/4991/499103-72-9.webp)
methyl 4-{[({5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate
TL;DR: methyl 4-{[({5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate (CAS 499103-72-9) is a chemical compound with molecular formula C20H19N3O4S3 and molecular weight 461.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
Also Known As: methyl 4-{[({5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate, methyl 4-(2-((5-((4-methoxybenzyl)thio)-1,3,4-thiadiazol-2-yl)thio)acetamido)benzoate, methyl 4-(2-{5-[(4-methoxyphenyl)methylthio]-1,3,4-thiadiazol-2-ylthio}acetyla mino)benzoate, methyl 4-[[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate, methyl 4-{2-[(5-{[(4-methoxyphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}benzoate
| Molecular Formula | C20H19N3O4S3 |
|---|---|
| Molecular Weight | 461.05 g/mol |
| LogP | 4.3564 |
| Topological Polar Surface Area | 90.41 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Exact Mass | 461.05377 |
| Heavy Atoms | 30 |
| Complexity | 991.29114 |
Chemical Identifiers
| CAS Number | 499103-72-9 |
|---|---|
| SMILES | COC1=CC=C(C=C1)CSC2=NN=C(S2)SCC(=O)NC3=CC=C(C=C3)C(=O)OC |
Product Overview
methyl 4-{[({5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate (CAS 499103-72-9), with molecular formula C20H19N3O4S3 and molecular weight 461.05 g/mol. IUPAC: methyl 4-[[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of methyl 4-{[({5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate
Property Insights of methyl 4-{[({5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate
The XLogP value of 4.3564 indicates that methyl 4-{[({5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 90.41 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 4-{[({5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate. Following Lipinski's Rule of Five, methyl 4-{[({5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate has 1 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 methyl 4-{[({5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate?
The CAS number of methyl 4-{[({5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate is 499103-72-9.
What is the molecular formula of methyl 4-{[({5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate?
The molecular formula of methyl 4-{[({5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate is C20H19N3O4S3.
What is the molecular weight of methyl 4-{[({5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate?
The molecular weight of methyl 4-{[({5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate is 461.05 g/mol.
Where can I buy methyl 4-{[({5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate?
You can request a quote for methyl 4-{[({5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 4-{[({5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-{[({5-[(4-methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.