3-Methyl-2-(2-phenoxyethyl)-5-thioxo-2,5-dihydroisothiazole-4-carboxylic acid
TL;DR: 3-Methyl-2-(2-phenoxyethyl)-5-thioxo-2,5-dihydroisothiazole-4-carboxylic acid (CAS 369606-34-8) is a chemical compound with molecular formula C13H13NO3S2 and molecular weight 295.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-2-(2-phenoxyethyl)-5-sulfanylidene-1,2-thiazole-4-carboxylic acid
Also Known As: 3-methyl-2-(2-phenoxyethyl)-5-sulfanylidene-1,2-thiazole-4-carboxylic acid, 3-methyl-2-(2-phenoxyethyl)-5-thioxo-2,5-dihydroisothiazole-4-carboxylic acid
| Molecular Formula | C13H13NO3S2 |
|---|---|
| Molecular Weight | 295.03 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 107.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 295.0337 |
| Heavy Atoms | 19 |
| Complexity | 403.0 |
Chemical Identifiers
| CAS Number | 369606-34-8 |
|---|---|
| SMILES | CC1=C(C(=S)SN1CCOC2=CC=CC=C2)C(=O)O |
| InChIKey | HKTFEPFKTSJNRA-UHFFFAOYSA-N |
Product Overview
3-Methyl-2-(2-phenoxyethyl)-5-thioxo-2,5-dihydroisothiazole-4-carboxylic acid (CAS 369606-34-8), with molecular formula C13H13NO3S2 and molecular weight 295.03 g/mol. IUPAC: 3-methyl-2-(2-phenoxyethyl)-5-sulfanylidene-1,2-thiazole-4-carboxylic acid.
Chemical Property Profile of 3-Methyl-2-(2-phenoxyethyl)-5-thioxo-2,5-dihydroisothiazole-4-carboxylic acid
Property Insights of 3-Methyl-2-(2-phenoxyethyl)-5-thioxo-2,5-dihydroisothiazole-4-carboxylic acid
The XLogP value of 3.0 indicates that 3-Methyl-2-(2-phenoxyethyl)-5-thioxo-2,5-dihydroisothiazole-4-carboxylic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 107.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Methyl-2-(2-phenoxyethyl)-5-thioxo-2,5-dihydroisothiazole-4-carboxylic acid. Following Lipinski's Rule of Five, 3-Methyl-2-(2-phenoxyethyl)-5-thioxo-2,5-dihydroisothiazole-4-carboxylic acid has 1 hydrogen bond donor(s) and 6 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 3-Methyl-2-(2-phenoxyethyl)-5-thioxo-2,5-dihydroisothiazole-4-carboxylic acid?
The CAS number of 3-Methyl-2-(2-phenoxyethyl)-5-thioxo-2,5-dihydroisothiazole-4-carboxylic acid is 369606-34-8.
What is the molecular formula of 3-Methyl-2-(2-phenoxyethyl)-5-thioxo-2,5-dihydroisothiazole-4-carboxylic acid?
The molecular formula of 3-Methyl-2-(2-phenoxyethyl)-5-thioxo-2,5-dihydroisothiazole-4-carboxylic acid is C13H13NO3S2.
What is the molecular weight of 3-Methyl-2-(2-phenoxyethyl)-5-thioxo-2,5-dihydroisothiazole-4-carboxylic acid?
The molecular weight of 3-Methyl-2-(2-phenoxyethyl)-5-thioxo-2,5-dihydroisothiazole-4-carboxylic acid is 295.03 g/mol.
Where can I buy 3-Methyl-2-(2-phenoxyethyl)-5-thioxo-2,5-dihydroisothiazole-4-carboxylic acid?
You can request a quote for 3-Methyl-2-(2-phenoxyethyl)-5-thioxo-2,5-dihydroisothiazole-4-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methyl-2-(2-phenoxyethyl)-5-thioxo-2,5-dihydroisothiazole-4-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-2-(2-phenoxyethyl)-5-thioxo-2,5-dihydroisothiazole-4-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.