3-Prop-2-ynyl-1,3-benzothiazol-3-ium
TL;DR: 3-Prop-2-ynyl-1,3-benzothiazol-3-ium (CAS 403601-85-4) is a chemical compound with molecular formula C10H8NS+ and molecular weight 174.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-prop-2-ynyl-1,3-benzothiazol-3-ium
Also Known As: 3-prop-2-ynylbenzothiazole, 3-Propargylbenzothiazole-3-ium, benzothiazolium,3-(2-propyn-1-yl)-, 3-prop-2-ynyl-1,3-benzothiazol-3-ium, J1.626.043F
| Molecular Formula | C10H8NS+ |
|---|---|
| Molecular Weight | 174.04 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 32.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 174.03775 |
| Heavy Atoms | 12 |
| Complexity | 205.0 |
Chemical Identifiers
| CAS Number | 403601-85-4 |
|---|---|
| SMILES | C#CC[N+]1=CSC2=CC=CC=C21 |
| InChIKey | PZVFTGKCZUIYLI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Prop-2-ynyl-1,3-benzothiazol-3-ium (CAS 403601-85-4), with molecular formula C10H8NS+ and molecular weight 174.04 g/mol. IUPAC: 3-prop-2-ynyl-1,3-benzothiazol-3-ium.
Chemical Property Profile of 3-Prop-2-ynyl-1,3-benzothiazol-3-ium
Property Insights of 3-Prop-2-ynyl-1,3-benzothiazol-3-ium
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Prop-2-ynyl-1,3-benzothiazol-3-ium. With a topological polar surface area (TPSA) of 32.1 Ų, 3-Prop-2-ynyl-1,3-benzothiazol-3-ium exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Prop-2-ynyl-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-Prop-2-ynyl-1,3-benzothiazol-3-ium?
The CAS number of 3-Prop-2-ynyl-1,3-benzothiazol-3-ium is 403601-85-4.
What is the molecular formula of 3-Prop-2-ynyl-1,3-benzothiazol-3-ium?
The molecular formula of 3-Prop-2-ynyl-1,3-benzothiazol-3-ium is C10H8NS+.
What is the molecular weight of 3-Prop-2-ynyl-1,3-benzothiazol-3-ium?
The molecular weight of 3-Prop-2-ynyl-1,3-benzothiazol-3-ium is 174.04 g/mol.
Where can I buy 3-Prop-2-ynyl-1,3-benzothiazol-3-ium?
You can request a quote for 3-Prop-2-ynyl-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-Prop-2-ynyl-1,3-benzothiazol-3-ium?
Yes, KEHONG BIO provides custom synthesis services for 3-Prop-2-ynyl-1,3-benzothiazol-3-ium and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.