3-Benzyl-1,3-benzothiazol-3-ium
TL;DR: 3-Benzyl-1,3-benzothiazol-3-ium (CAS 5284-74-2) is a chemical compound with molecular formula C14H12NS+ and molecular weight 226.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-benzyl-1,3-benzothiazol-3-ium
Also Known As: 3-Benzylbenzothiazolium, 3-benzyl-1,3-benzothiazol-3-ium, 3-Benzylbenzothiazole-3-ium, 3-Benzyl-benzothiazole-3-ium, 3-Benzylbenzothiazolium bromide
| Molecular Formula | C14H12NS+ |
|---|---|
| Molecular Weight | 226.07 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 32.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 226.06905 |
| Heavy Atoms | 16 |
| Complexity | 225.0 |
Chemical Identifiers
| CAS Number | 5284-74-2 |
|---|---|
| SMILES | C1=CC=C(C=C1)C[N+]2=CSC3=CC=CC=C32 |
| InChIKey | DUYUXBIGMDWPQH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Benzyl-1,3-benzothiazol-3-ium (CAS 5284-74-2), with molecular formula C14H12NS+ and molecular weight 226.07 g/mol. IUPAC: 3-benzyl-1,3-benzothiazol-3-ium.
Chemical Property Profile of 3-Benzyl-1,3-benzothiazol-3-ium
Property Insights of 3-Benzyl-1,3-benzothiazol-3-ium
The XLogP value of 4.1 indicates that 3-Benzyl-1,3-benzothiazol-3-ium is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 32.1 Ų, 3-Benzyl-1,3-benzothiazol-3-ium exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Benzyl-1,3-benzothiazol-3-ium has 0 hydrogen bond donor(s) and 1 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 3-Benzyl-1,3-benzothiazol-3-ium?
The CAS number of 3-Benzyl-1,3-benzothiazol-3-ium is 5284-74-2.
What is the molecular formula of 3-Benzyl-1,3-benzothiazol-3-ium?
The molecular formula of 3-Benzyl-1,3-benzothiazol-3-ium is C14H12NS+.
What is the molecular weight of 3-Benzyl-1,3-benzothiazol-3-ium?
The molecular weight of 3-Benzyl-1,3-benzothiazol-3-ium is 226.07 g/mol.
Where can I buy 3-Benzyl-1,3-benzothiazol-3-ium?
You can request a quote for 3-Benzyl-1,3-benzothiazol-3-ium directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Benzyl-1,3-benzothiazol-3-ium?
Yes, KEHONG BIO provides custom synthesis services for 3-Benzyl-1,3-benzothiazol-3-ium and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.