(2E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile
TL;DR: (2E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile (CAS 452292-04-5) is a chemical compound with molecular formula C17H9N3O4S and molecular weight 351.03 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)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile
Also Known As: (2E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile, (E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile, (E)-2-(benzo[d]thiazol-2-yl)-3-(6-nitrobenzo[d][1,3]dioxol-5-yl)acrylonitrile
| Molecular Formula | C17H9N3O4S |
|---|---|
| Molecular Weight | 351.03 g/mol |
| LogP | 3.99738 |
| Topological Polar Surface Area | 98.28 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 351.03137 |
| Heavy Atoms | 25 |
| Complexity | 1048.1768 |
Chemical Identifiers
| CAS Number | 452292-04-5 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C(=C2)/C=C(\C#N)/C3=NC4=CC=CC=C4S3)[N+](=O)[O-] |
Product Overview
(2E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile (CAS 452292-04-5), with molecular formula C17H9N3O4S and molecular weight 351.03 g/mol. IUPAC: (E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile.
Chemical Property Profile of (2E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile
Property Insights of (2E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile
The XLogP value of 3.99738 indicates that (2E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 98.28 Ų falls within the moderate polarity range, balancing permeability and solubility for (2E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile. Following Lipinski's Rule of Five, (2E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile has 0 hydrogen bond donor(s) and 7 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 (2E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The CAS number of (2E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile is 452292-04-5.
What is the molecular formula of (2E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The molecular formula of (2E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile is C17H9N3O4S.
What is the molecular weight of (2E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The molecular weight of (2E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile is 351.03 g/mol.
Where can I buy (2E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile?
You can request a quote for (2E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (2E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile?
Yes, KEHONG BIO provides custom synthesis services for (2E)-2-(1,3-benzothiazol-2-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.