EINECS 272-957-4
TL;DR: EINECS 272-957-4 (CAS 68921-75-5) is a chemical compound with molecular formula C21H25N3O4S2 and molecular weight 447.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(4E)-4-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;piperidine
Also Known As: EINECS 272-957-4, 3-Carboxymethyl-5-((3-ethyl-2-benzoxazolylidene)ethylidene)rhodanine, piperidine salt, 3-Thiazolidineacetic acid, 5-((3-ethyl-2(3H)-benzoxazolylidene)ethylidene)-4-oxo-2-thioxo-, compd. with piperidine (1:1), 3-Thiazolidineacetic acid, 5-(2-(3-ethyl-2(3H)-benzoxazolylidene)ethylidene)-4-oxo-2-thioxo-, compd. with piperidine (1:1), 2-[(4E)-4-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid; piperidine
| Molecular Formula | C21H25N3O4S2 |
|---|---|
| Molecular Weight | 447.13 g/mol |
| LogP | 3.3354 |
| Topological Polar Surface Area | 82.11 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 447.12866 |
| Heavy Atoms | 30 |
| Complexity | 869.2476 |
Chemical Identifiers
| CAS Number | 68921-75-5 |
|---|---|
| SMILES | CCN\1C2=CC=CC=C2O/C1=C/C=C/3\C(=O)SC(=S)N3CC(=O)O.C1CCNCC1 |
Product Overview
EINECS 272-957-4 (CAS 68921-75-5), with molecular formula C21H25N3O4S2 and molecular weight 447.13 g/mol. IUPAC: 2-[(4E)-4-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;piperidine.
Chemical Property Profile of EINECS 272-957-4
Property Insights of EINECS 272-957-4
The XLogP value of 3.3354 indicates that EINECS 272-957-4 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 82.11 Ų falls within the moderate polarity range, balancing permeability and solubility for EINECS 272-957-4. Following Lipinski's Rule of Five, EINECS 272-957-4 has 2 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 EINECS 272-957-4?
The CAS number of EINECS 272-957-4 is 68921-75-5.
What is the molecular formula of EINECS 272-957-4?
The molecular formula of EINECS 272-957-4 is C21H25N3O4S2.
What is the molecular weight of EINECS 272-957-4?
The molecular weight of EINECS 272-957-4 is 447.13 g/mol.
Where can I buy EINECS 272-957-4?
You can request a quote for EINECS 272-957-4 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for EINECS 272-957-4?
Yes, KEHONG BIO provides custom synthesis services for EINECS 272-957-4 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.