RefChem:1068808
TL;DR: RefChem:1068808 (CAS 101018-62-6) is a chemical compound with molecular formula C21H29Cl2N3O5S2 and molecular weight 537.0926 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol
Also Known As: 3-Thiazolidinepropanoic acid, 5-((4-(bis(2-chloroethyl)amino)phenyl)methylene)-4-oxo-2-thioxo-, compd. with 2,2'-iminobis(ethanol) (1:1), 3-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid,2-(2-hydroxyethylamino)ethanol, 3-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid; 2-(2-hydroxyethylamino)ethanol, 3-Thiazolidinepropanoic acid,5-((4-(bis(2-chloroethyl)amino)phenyl)methylene)-4-oxo-2-thioxo-,compd. with 2,2'-iminobis(ethanol) (1:1)
Technical Specifications
| Molecular Formula | C21H29Cl2N3O5S2 |
| Molecular Weight | 537.0926 g/mol |
| XLogP | 2.2071 |
| Topological Polar Surface Area (TPSA) | 171.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 13 |
| Exact Mass | 537.0926 Da |
| Heavy Atoms | 33 |
| Complexity | 589.0 |
| SMILES | C1=CC(=CC=C1/C=C/2\C(=O)N(C(=S)S2)CCC(=O)O)N(CCCl)CCCl.C(CO)NCCO |
| InChIKey | VSOKCKFCPCIACX-JHGYPSGKSA-N |
Chemical Property Profile of RefChem:1068808
Property Insights of RefChem:1068808
The XLogP value of 2.2071 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1068808. The TPSA of 171.0 Ų indicates high polarity, suggesting RefChem:1068808 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1068808 has 4 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of RefChem:1068808?
The CAS number of RefChem:1068808 is 101018-62-6.
What is the molecular formula of RefChem:1068808?
The molecular formula of RefChem:1068808 is C21H29Cl2N3O5S2.
What is the molecular weight of RefChem:1068808?
The molecular weight of RefChem:1068808 is 537.0926 g/mol.
Where can I buy RefChem:1068808?
You can request a quote for RefChem:1068808 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for RefChem:1068808?
Yes, CoreyChem provides custom synthesis services for RefChem:1068808 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.