3-Benzofurancarboxylic acid, 2-((2-benzothiazolylthio)methyl)-4-((dimethylamino)methyl-5-hydroxy-, ethyl ester, monohydrochloride
TL;DR: 3-Benzofurancarboxylic acid, 2-((2-benzothiazolylthio)methyl)-4-((dimethylamino)methyl-5-hydroxy-, ethyl ester, monohydrochloride (CAS 141599-53-3) is a chemical compound with molecular formula C22H23ClN2O4S2 and molecular weight 478.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride
Also Known As: 3-Benzofurancarboxylic acid, 2-((2-benzothiazolylthio)methyl)-4-((dimethylamino)methyl-5-hydroxy-, ethyl ester, monohydrochloride, ethyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dimethylaminomethyl)-5-hydroxy-1-benzofuran-3-carboxylate hydrochloride, Ethyl 2-{[(1,3-benzothiazol-2-yl)sulfanyl]methyl}-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate--hydrogen chloride (1/1), RefChem:276879
| Molecular Formula | C22H23ClN2O4S2 |
|---|---|
| Molecular Weight | 478.08 g/mol |
| LogP | 5.7005 |
| Topological Polar Surface Area | 75.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 478.07877 |
| Heavy Atoms | 31 |
| Complexity | 1186.143 |
Chemical Identifiers
| CAS Number | 141599-53-3 |
|---|---|
| SMILES | CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN(C)C)CSC3=NC4=CC=CC=C4S3.Cl |
Product Overview
3-Benzofurancarboxylic acid, 2-((2-benzothiazolylthio)methyl)-4-((dimethylamino)methyl-5-hydroxy-, ethyl ester, monohydrochloride (CAS 141599-53-3), with molecular formula C22H23ClN2O4S2 and molecular weight 478.08 g/mol. IUPAC: ethyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride.
Chemical Property Profile of 3-Benzofurancarboxylic acid, 2-((2-benzothiazolylthio)methyl)-4-((dimethylamino)methyl-5-hydroxy-, ethyl ester, monohydrochloride
Property Insights of 3-Benzofurancarboxylic acid, 2-((2-benzothiazolylthio)methyl)-4-((dimethylamino)methyl-5-hydroxy-, ethyl ester, monohydrochloride
The XLogP value of 5.7005 indicates that 3-Benzofurancarboxylic acid, 2-((2-benzothiazolylthio)methyl)-4-((dimethylamino)methyl-5-hydroxy-, ethyl ester, monohydrochloride is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 75.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Benzofurancarboxylic acid, 2-((2-benzothiazolylthio)methyl)-4-((dimethylamino)methyl-5-hydroxy-, ethyl ester, monohydrochloride. Following Lipinski's Rule of Five, 3-Benzofurancarboxylic acid, 2-((2-benzothiazolylthio)methyl)-4-((dimethylamino)methyl-5-hydroxy-, ethyl ester, monohydrochloride has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Benzofurancarboxylic acid, 2-((2-benzothiazolylthio)methyl)-4-((dimethylamino)methyl-5-hydroxy-, ethyl ester, monohydrochloride?
The CAS number of 3-Benzofurancarboxylic acid, 2-((2-benzothiazolylthio)methyl)-4-((dimethylamino)methyl-5-hydroxy-, ethyl ester, monohydrochloride is 141599-53-3.
What is the molecular formula of 3-Benzofurancarboxylic acid, 2-((2-benzothiazolylthio)methyl)-4-((dimethylamino)methyl-5-hydroxy-, ethyl ester, monohydrochloride?
The molecular formula of 3-Benzofurancarboxylic acid, 2-((2-benzothiazolylthio)methyl)-4-((dimethylamino)methyl-5-hydroxy-, ethyl ester, monohydrochloride is C22H23ClN2O4S2.
What is the molecular weight of 3-Benzofurancarboxylic acid, 2-((2-benzothiazolylthio)methyl)-4-((dimethylamino)methyl-5-hydroxy-, ethyl ester, monohydrochloride?
The molecular weight of 3-Benzofurancarboxylic acid, 2-((2-benzothiazolylthio)methyl)-4-((dimethylamino)methyl-5-hydroxy-, ethyl ester, monohydrochloride is 478.08 g/mol.
Where can I buy 3-Benzofurancarboxylic acid, 2-((2-benzothiazolylthio)methyl)-4-((dimethylamino)methyl-5-hydroxy-, ethyl ester, monohydrochloride?
You can request a quote for 3-Benzofurancarboxylic acid, 2-((2-benzothiazolylthio)methyl)-4-((dimethylamino)methyl-5-hydroxy-, ethyl ester, monohydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Benzofurancarboxylic acid, 2-((2-benzothiazolylthio)methyl)-4-((dimethylamino)methyl-5-hydroxy-, ethyl ester, monohydrochloride?
Yes, KEHONG BIO provides custom synthesis services for 3-Benzofurancarboxylic acid, 2-((2-benzothiazolylthio)methyl)-4-((dimethylamino)methyl-5-hydroxy-, ethyl ester, monohydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.