2-(1,1,3-Trioxo-1,2-benzothiazol-2-yl)benzonitrile
TL;DR: 2-(1,1,3-Trioxo-1,2-benzothiazol-2-yl)benzonitrile (CAS 78471-66-6) is a chemical compound with molecular formula C14H8N2O3S and molecular weight 284.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzonitrile
Also Known As: ChemDiv2_005175, BAS 08168122, IDI1_003890, 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzonitrile, 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)Benzonitrile
| Molecular Formula | C14H8N2O3S |
|---|---|
| Molecular Weight | 284.03 g/mol |
| LogP | 1.90738 |
| Topological Polar Surface Area | 78.24 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 284.02557 |
| Heavy Atoms | 20 |
| Complexity | 865.9829 |
Chemical Identifiers
| CAS Number | 78471-66-6 |
|---|---|
| SMILES | C1=CC=C(C(=C1)C#N)N2C(=O)C3=CC=CC=C3S2(=O)=O |
Product Overview
2-(1,1,3-Trioxo-1,2-benzothiazol-2-yl)benzonitrile (CAS 78471-66-6), with molecular formula C14H8N2O3S and molecular weight 284.03 g/mol. IUPAC: 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzonitrile.
Chemical Property Profile of 2-(1,1,3-Trioxo-1,2-benzothiazol-2-yl)benzonitrile
Property Insights of 2-(1,1,3-Trioxo-1,2-benzothiazol-2-yl)benzonitrile
The XLogP value of 1.90738 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(1,1,3-Trioxo-1,2-benzothiazol-2-yl)benzonitrile. The TPSA of 78.24 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(1,1,3-Trioxo-1,2-benzothiazol-2-yl)benzonitrile. Following Lipinski's Rule of Five, 2-(1,1,3-Trioxo-1,2-benzothiazol-2-yl)benzonitrile has 0 hydrogen bond donor(s) and 4 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-(1,1,3-Trioxo-1,2-benzothiazol-2-yl)benzonitrile?
The CAS number of 2-(1,1,3-Trioxo-1,2-benzothiazol-2-yl)benzonitrile is 78471-66-6.
What is the molecular formula of 2-(1,1,3-Trioxo-1,2-benzothiazol-2-yl)benzonitrile?
The molecular formula of 2-(1,1,3-Trioxo-1,2-benzothiazol-2-yl)benzonitrile is C14H8N2O3S.
What is the molecular weight of 2-(1,1,3-Trioxo-1,2-benzothiazol-2-yl)benzonitrile?
The molecular weight of 2-(1,1,3-Trioxo-1,2-benzothiazol-2-yl)benzonitrile is 284.03 g/mol.
Where can I buy 2-(1,1,3-Trioxo-1,2-benzothiazol-2-yl)benzonitrile?
You can request a quote for 2-(1,1,3-Trioxo-1,2-benzothiazol-2-yl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(1,1,3-Trioxo-1,2-benzothiazol-2-yl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(1,1,3-Trioxo-1,2-benzothiazol-2-yl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.