Methyl 3-((5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl)carbamoyl)-5-nitrobenzoate
TL;DR: Methyl 3-((5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl)carbamoyl)-5-nitrobenzoate (CAS 590398-97-3) is a chemical compound with molecular formula C18H13ClN4O5S and molecular weight 432.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate
Also Known As: methyl 3-((5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl)carbamoyl)-5-nitrobenzoate, Methyl 3-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitro-benzoate, methyl 3-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate, methyl 3-{[5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl]carbamoyl}-5-nitrobenzoate, METHYL 3-({[5-(4-CHLOROBENZYL)-1,3,4-THIADIAZOL-2-YL]AMINO}CARBONYL)-5-NITROBENZOATE
| Molecular Formula | C18H13ClN4O5S |
|---|---|
| Molecular Weight | 432.03 g/mol |
| LogP | 3.7294 |
| Topological Polar Surface Area | 124.32 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 432.0295 |
| Heavy Atoms | 29 |
| Complexity | 1084.1105 |
Chemical Identifiers
| CAS Number | 590398-97-3 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC(=C1)C(=O)NC2=NN=C(S2)CC3=CC=C(C=C3)Cl)[N+](=O)[O-] |
Product Overview
Methyl 3-((5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl)carbamoyl)-5-nitrobenzoate (CAS 590398-97-3), with molecular formula C18H13ClN4O5S and molecular weight 432.03 g/mol. IUPAC: methyl 3-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate.
Chemical Property Profile of Methyl 3-((5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl)carbamoyl)-5-nitrobenzoate
Property Insights of Methyl 3-((5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl)carbamoyl)-5-nitrobenzoate
The XLogP value of 3.7294 indicates that Methyl 3-((5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl)carbamoyl)-5-nitrobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 124.32 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3-((5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl)carbamoyl)-5-nitrobenzoate. Following Lipinski's Rule of Five, Methyl 3-((5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl)carbamoyl)-5-nitrobenzoate has 1 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 Methyl 3-((5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl)carbamoyl)-5-nitrobenzoate?
The CAS number of Methyl 3-((5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl)carbamoyl)-5-nitrobenzoate is 590398-97-3.
What is the molecular formula of Methyl 3-((5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl)carbamoyl)-5-nitrobenzoate?
The molecular formula of Methyl 3-((5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl)carbamoyl)-5-nitrobenzoate is C18H13ClN4O5S.
What is the molecular weight of Methyl 3-((5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl)carbamoyl)-5-nitrobenzoate?
The molecular weight of Methyl 3-((5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl)carbamoyl)-5-nitrobenzoate is 432.03 g/mol.
Where can I buy Methyl 3-((5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl)carbamoyl)-5-nitrobenzoate?
You can request a quote for Methyl 3-((5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl)carbamoyl)-5-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-((5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl)carbamoyl)-5-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-((5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl)carbamoyl)-5-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.