Ethyl 5-{4-nitroanilino}-3-methyl-4-isothiazolecarboxylate
TL;DR: Ethyl 5-{4-nitroanilino}-3-methyl-4-isothiazolecarboxylate (CAS 91768-80-8) is a chemical compound with molecular formula C13H13N3O4S and molecular weight 307.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-methyl-5-(4-nitroanilino)-1,2-thiazole-4-carboxylate
Also Known As: ethyl 5-{4-nitroanilino}-3-methyl-4-isothiazolecarboxylate, ethyl 3-methyl-5-(4-nitroanilino)-1,2-thiazole-4-carboxylate, ethyl 3-methyl-5-((4-nitrophenyl)amino)isothiazole-4-carboxylate, ethyl 3-methyl-5-[(4-nitrophenyl)amino]isothiazole-4-carboxylate
| Molecular Formula | C13H13N3O4S |
|---|---|
| Molecular Weight | 307.06 g/mol |
| LogP | 3.28002 |
| Topological Polar Surface Area | 94.36 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 307.06268 |
| Heavy Atoms | 21 |
| Complexity | 666.5559 |
Chemical Identifiers
| CAS Number | 91768-80-8 |
|---|---|
| SMILES | CCOC(=O)C1=C(SN=C1C)NC2=CC=C(C=C2)[N+](=O)[O-] |
Product Overview
Ethyl 5-{4-nitroanilino}-3-methyl-4-isothiazolecarboxylate (CAS 91768-80-8), with molecular formula C13H13N3O4S and molecular weight 307.06 g/mol. IUPAC: ethyl 3-methyl-5-(4-nitroanilino)-1,2-thiazole-4-carboxylate.
Chemical Property Profile of Ethyl 5-{4-nitroanilino}-3-methyl-4-isothiazolecarboxylate
Property Insights of Ethyl 5-{4-nitroanilino}-3-methyl-4-isothiazolecarboxylate
The XLogP value of 3.28002 indicates that Ethyl 5-{4-nitroanilino}-3-methyl-4-isothiazolecarboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 94.36 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 5-{4-nitroanilino}-3-methyl-4-isothiazolecarboxylate. Following Lipinski's Rule of Five, Ethyl 5-{4-nitroanilino}-3-methyl-4-isothiazolecarboxylate 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 5-{4-nitroanilino}-3-methyl-4-isothiazolecarboxylate?
The CAS number of Ethyl 5-{4-nitroanilino}-3-methyl-4-isothiazolecarboxylate is 91768-80-8.
What is the molecular formula of Ethyl 5-{4-nitroanilino}-3-methyl-4-isothiazolecarboxylate?
The molecular formula of Ethyl 5-{4-nitroanilino}-3-methyl-4-isothiazolecarboxylate is C13H13N3O4S.
What is the molecular weight of Ethyl 5-{4-nitroanilino}-3-methyl-4-isothiazolecarboxylate?
The molecular weight of Ethyl 5-{4-nitroanilino}-3-methyl-4-isothiazolecarboxylate is 307.06 g/mol.
Where can I buy Ethyl 5-{4-nitroanilino}-3-methyl-4-isothiazolecarboxylate?
You can request a quote for Ethyl 5-{4-nitroanilino}-3-methyl-4-isothiazolecarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 5-{4-nitroanilino}-3-methyl-4-isothiazolecarboxylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 5-{4-nitroanilino}-3-methyl-4-isothiazolecarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.