RefChem:118611
TL;DR: RefChem:118611 (CAS 7440-84-8) is a chemical compound with molecular formula C25H22Cl2N2O4S2 and molecular weight 548.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[2-[2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoate
Also Known As: EINECS 231-182-1, Benzothiazolium, 3-(2-carboxyethyl)-2-[2-[[3-(2-carboxyethyl)-5-chloro-2(3H)-benzothiazolylidene]methyl]-1-butenyl]-5-chloro-, inner salt, Benzothiazolium, 3-(2-carboxyethyl)-2-(2-((3-(2-carboxyethyl)-5-chloro-2(3H)-benzothiazolylidene)methyl)-1-buten-1-yl)-5-chloro-, inner salt, Benzothiazolium, 3-(2-carboxyethyl)-2-(2-((3-(2-carboxyethyl)-5-chloro-2(3H)-benzothiazolylidene)methyl)-1-butenyl)-5-chloro-, inner salt, Benzothiazolium, 3-(2-carboxyethyl)-2-[2-[[3-(2-carboxyethyl)-5-chloro-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-5-chloro-, inner salt
| Molecular Formula | C25H22Cl2N2O4S2 |
|---|---|
| Molecular Weight | 548.04 g/mol |
| LogP | 5.3574 |
| Topological Polar Surface Area | 84.55 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 9 |
| Exact Mass | 548.0398 |
| Heavy Atoms | 35 |
| Complexity | 1366.9958 |
Chemical Identifiers
| CAS Number | 7440-84-8 |
|---|---|
| SMILES | CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCC(=O)O)C=C3N(C4=C(S3)C=CC(=C4)Cl)CCC(=O)[O-] |
Product Overview
RefChem:118611 (CAS 7440-84-8), with molecular formula C25H22Cl2N2O4S2 and molecular weight 548.04 g/mol. IUPAC: 3-[2-[2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoate.
Chemical Property Profile of RefChem:118611
Property Insights of RefChem:118611
The XLogP value of 5.3574 indicates that RefChem:118611 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 84.55 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:118611. Following Lipinski's Rule of Five, RefChem:118611 has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:118611?
The CAS number of RefChem:118611 is 7440-84-8.
What is the molecular formula of RefChem:118611?
The molecular formula of RefChem:118611 is C25H22Cl2N2O4S2.
What is the molecular weight of RefChem:118611?
The molecular weight of RefChem:118611 is 548.04 g/mol.
Where can I buy RefChem:118611?
You can request a quote for RefChem:118611 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118611?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118611 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.