2-((3-(Carboxymethyl)benzothiazol-2-inylidene)methyl)-1-ethylquinolinium bromide
TL;DR: 2-((3-(Carboxymethyl)benzothiazol-2-inylidene)methyl)-1-ethylquinolinium bromide (CAS 4398-75-8) is a chemical compound with molecular formula C21H19BrN2O2S and molecular weight 442.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]acetic acid bromide
Also Known As: EINECS 224-528-8, 2-((3-(Carboxymethyl)benzothiazol-2-inylidene)methyl)-1-ethylquinolinium bromide, 2-[[3-(carboxymethyl)benzothiazol-2-inylidene]methyl]-1-ethylquinolinium bromide, 2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]acetic acid bromide
| Molecular Formula | C21H19BrN2O2S |
|---|---|
| Molecular Weight | 442.04 g/mol |
| LogP | 1.1465 |
| Topological Polar Surface Area | 44.42 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 442.03506 |
| Heavy Atoms | 27 |
| Complexity | 1035.6202 |
Chemical Identifiers
| CAS Number | 4398-75-8 |
|---|---|
| SMILES | CC[N+]1=C(C=CC2=CC=CC=C21)/C=C\3/N(C4=CC=CC=C4S3)CC(=O)O.[Br-] |
Product Overview
2-((3-(Carboxymethyl)benzothiazol-2-inylidene)methyl)-1-ethylquinolinium bromide (CAS 4398-75-8), with molecular formula C21H19BrN2O2S and molecular weight 442.04 g/mol. IUPAC: 2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]acetic acid bromide.
Chemical Property Profile of 2-((3-(Carboxymethyl)benzothiazol-2-inylidene)methyl)-1-ethylquinolinium bromide
Property Insights of 2-((3-(Carboxymethyl)benzothiazol-2-inylidene)methyl)-1-ethylquinolinium bromide
The XLogP value of 1.1465 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-((3-(Carboxymethyl)benzothiazol-2-inylidene)methyl)-1-ethylquinolinium bromide. With a topological polar surface area (TPSA) of 44.42 Ų, 2-((3-(Carboxymethyl)benzothiazol-2-inylidene)methyl)-1-ethylquinolinium bromide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-((3-(Carboxymethyl)benzothiazol-2-inylidene)methyl)-1-ethylquinolinium bromide has 1 hydrogen bond donor(s) and 3 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 2-((3-(Carboxymethyl)benzothiazol-2-inylidene)methyl)-1-ethylquinolinium bromide?
The CAS number of 2-((3-(Carboxymethyl)benzothiazol-2-inylidene)methyl)-1-ethylquinolinium bromide is 4398-75-8.
What is the molecular formula of 2-((3-(Carboxymethyl)benzothiazol-2-inylidene)methyl)-1-ethylquinolinium bromide?
The molecular formula of 2-((3-(Carboxymethyl)benzothiazol-2-inylidene)methyl)-1-ethylquinolinium bromide is C21H19BrN2O2S.
What is the molecular weight of 2-((3-(Carboxymethyl)benzothiazol-2-inylidene)methyl)-1-ethylquinolinium bromide?
The molecular weight of 2-((3-(Carboxymethyl)benzothiazol-2-inylidene)methyl)-1-ethylquinolinium bromide is 442.04 g/mol.
Where can I buy 2-((3-(Carboxymethyl)benzothiazol-2-inylidene)methyl)-1-ethylquinolinium bromide?
You can request a quote for 2-((3-(Carboxymethyl)benzothiazol-2-inylidene)methyl)-1-ethylquinolinium bromide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((3-(Carboxymethyl)benzothiazol-2-inylidene)methyl)-1-ethylquinolinium bromide?
Yes, KEHONG BIO provides custom synthesis services for 2-((3-(Carboxymethyl)benzothiazol-2-inylidene)methyl)-1-ethylquinolinium bromide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.