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Ethyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate
TL;DR: Ethyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate (CAS 702648-86-0) is a chemical compound with molecular formula C12H13N3O2S2 and molecular weight 295.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
Also Known As: ethyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate, ethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate, ethyl 4-(((5-amino-1,3,4-thiadiazol-2-yl)thio)methyl)benzoate, ethyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]methyl}benzoate
| Molecular Formula | C12H13N3O2S2 |
|---|---|
| Molecular Weight | 295.04 g/mol |
| LogP | 2.5893 |
| Topological Polar Surface Area | 78.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 295.04492 |
| Heavy Atoms | 19 |
| Complexity | 554.35706 |
Chemical Identifiers
| CAS Number | 702648-86-0 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)CSC2=NN=C(S2)N |
Product Overview
Ethyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate (CAS 702648-86-0), with molecular formula C12H13N3O2S2 and molecular weight 295.04 g/mol. IUPAC: ethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate.
Chemical Property Profile of Ethyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate
Property Insights of Ethyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate
The XLogP value of 2.5893 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate. The TPSA of 78.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate. Following Lipinski's Rule of Five, Ethyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate has 1 hydrogen bond donor(s) and 7 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-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate?
The CAS number of Ethyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate is 702648-86-0.
What is the molecular formula of Ethyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate?
The molecular formula of Ethyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate is C12H13N3O2S2.
What is the molecular weight of Ethyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate?
The molecular weight of Ethyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate is 295.04 g/mol.
Where can I buy Ethyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate?
You can request a quote for Ethyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.