2-(1,3-Benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile
TL;DR: 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile (CAS 735342-48-0) is a chemical compound with molecular formula C12H9ClN2S and molecular weight 248.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile
Also Known As: 2-(1,3-benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile, (E)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile, (2E)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile, (E)-2-(Benzo[d]thiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile, 976-922-0
| Molecular Formula | C12H9ClN2S |
|---|---|
| Molecular Weight | 248.02 g/mol |
| LogP | 3.83218 |
| Topological Polar Surface Area | 36.68 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 248.0175 |
| Heavy Atoms | 16 |
| Complexity | 559.3297 |
Chemical Identifiers
| CAS Number | 735342-48-0 |
|---|---|
| SMILES | C/C(=C(/C#N)\C1=NC2=CC=CC=C2S1)/CCl |
Product Overview
2-(1,3-Benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile (CAS 735342-48-0), with molecular formula C12H9ClN2S and molecular weight 248.02 g/mol. IUPAC: (E)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile.
Chemical Property Profile of 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile
Property Insights of 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile
The XLogP value of 3.83218 indicates that 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 36.68 Ų, 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile has 0 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-(1,3-Benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile?
The CAS number of 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile is 735342-48-0.
What is the molecular formula of 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile?
The molecular formula of 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile is C12H9ClN2S.
What is the molecular weight of 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile?
The molecular weight of 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile is 248.02 g/mol.
Where can I buy 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile?
You can request a quote for 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(1,3-Benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.