RefChem:118578
TL;DR: RefChem:118578 (CAS 70942-27-7) is a chemical compound with molecular formula C26H28BrIN2O2S2 and molecular weight 669.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[5-bromo-2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid iodide
Also Known As: 2-[2-[[5-BROMO-3-(2-CARBOXYETHYL)-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUTEN-1-YL]-3-ETHYL-5,6-DIMETHYLBENZOTHIAZOLIUM IODIDE, 5-Bromo-3-(2-carboxyethyl)-2-(2-ethyl-3-(3-ethyl-5,6-dimethyl-2(3H)-benzothiazolylidene)-1-propenyl)benzothiazolium iodide, Benzothiazolium, 2-(2-((5-bromo-3-(2-carboxyethyl)-2(3H)-benzothiazolylidene)methyl)-1-buten-1-yl)-3-ethyl-5,6-dimethyl-, iodide (1:1), Benzothiazolium, 2-(2-((5-bromo-3-(2-carboxyethyl)-2(3H)-benzothiazolylidene)methyl)-1-butenyl)-3-ethyl-5,6-dimethyl-, iodide, Benzothiazolium, 2-[2-[[5-bromo-3-(2-carboxyethyl)-2(3H)-benzothiazolylidene]methyl]-1-butenyl]-3-ethyl-5,6-dimethyl-, iodide
| Molecular Formula | C26H28BrIN2O2S2 |
|---|---|
| Molecular Weight | 669.98 g/mol |
| LogP | 4.31384 |
| Topological Polar Surface Area | 98.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 669.98206 |
| Heavy Atoms | 34 |
| Complexity | 775.0 |
Chemical Identifiers
| CAS Number | 70942-27-7 |
|---|---|
| SMILES | CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)Br)CCC(=O)O)C=C3N(C4=C(S3)C=C(C(=C4)C)C)CC.[I-] |
| InChIKey | ZDHQPVVLXPNUHD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
RefChem:118578 (CAS 70942-27-7), with molecular formula C26H28BrIN2O2S2 and molecular weight 669.98 g/mol. IUPAC: 3-[5-bromo-2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid iodide.
Chemical Property Profile of RefChem:118578
Property Insights of RefChem:118578
The XLogP value of 4.31384 indicates that RefChem:118578 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 98.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:118578. Following Lipinski's Rule of Five, RefChem:118578 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:118578?
The CAS number of RefChem:118578 is 70942-27-7.
What is the molecular formula of RefChem:118578?
The molecular formula of RefChem:118578 is C26H28BrIN2O2S2.
What is the molecular weight of RefChem:118578?
The molecular weight of RefChem:118578 is 669.98 g/mol.
Where can I buy RefChem:118578?
You can request a quote for RefChem:118578 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118578?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118578 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.