(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile
TL;DR: (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile (CAS 1246081-67-3) is a chemical compound with molecular formula C17H10N2O2S and molecular weight 306.0463 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile
Also Known As: BAS 07599592, (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile, F1009-0127, (2E)-3-(2H-1,3-BENZODIOXOL-5-YL)-2-(1,3-BENZOTHIAZOL-2-YL)PROP-2-ENENITRILE, (E)-3-Benzo[1,3]dioxol-5-yl-2-benzothiazol-2-yl-acrylonitrile
Technical Specifications
| Molecular Formula | C17H10N2O2S |
| Molecular Weight | 306.0463 g/mol |
| XLogP | 4.0 |
| Topological Polar Surface Area (TPSA) | 83.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 306.0463 Da |
| Heavy Atoms | 22 |
| Complexity | 500.0 |
| SMILES | C1OC2=C(O1)C=C(C=C2)/C=C(\C#N)/C3=NC4=CC=CC=C4S3 |
| InChIKey | PUVADSIVYFBGRV-KPKJPENVSA-N |
Chemical Property Profile of (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile
Property Insights of (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile
The XLogP value of 4.0 indicates that (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 83.4 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile. Following Lipinski's Rule of Five, (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile?
The CAS number of (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile is 1246081-67-3.
What is the molecular formula of (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile?
The molecular formula of (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile is C17H10N2O2S.
What is the molecular weight of (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile?
The molecular weight of (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile is 306.0463 g/mol.
Where can I buy (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile?
You can request a quote for (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile?
Yes, CoreyChem provides custom synthesis services for (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.