4-benzothiazol-2-ylsulfanyl-5-benzotriazol-1-yl-phthalonitrile
TL;DR: 4-benzothiazol-2-ylsulfanyl-5-benzotriazol-1-yl-phthalonitrile (CAS 672330-62-0) is a chemical compound with molecular formula C21H10N6S2 and molecular weight 410.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1,3-benzothiazol-2-ylsulfanyl)-5-(benzotriazol-1-yl)benzene-1,2-dicarbonitrile
Also Known As: 4-benzothiazol-2-ylsulfanyl-5-benzotriazol-1-yl-phthalonitrile, 4-(1,3-benzothiazol-2-ylsulfanyl)-5-(1H-benzotriazol-1-yl)benzene-1,2-dicarbonitrile, 4-(1,3-benzothiazol-2-ylsulfanyl)-5-(benzotriazol-1-yl)benzene-1,2-dicarbonitrile
| Molecular Formula | C21H10N6S2 |
|---|---|
| Molecular Weight | 410.04 g/mol |
| LogP | 4.92476 |
| Topological Polar Surface Area | 91.18 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 410.04083 |
| Heavy Atoms | 29 |
| Complexity | 1435.376 |
Chemical Identifiers
| CAS Number | 672330-62-0 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N=NN2C3=C(C=C(C(=C3)C#N)C#N)SC4=NC5=CC=CC=C5S4 |
Product Overview
4-benzothiazol-2-ylsulfanyl-5-benzotriazol-1-yl-phthalonitrile (CAS 672330-62-0), with molecular formula C21H10N6S2 and molecular weight 410.04 g/mol. IUPAC: 4-(1,3-benzothiazol-2-ylsulfanyl)-5-(benzotriazol-1-yl)benzene-1,2-dicarbonitrile.
Chemical Property Profile of 4-benzothiazol-2-ylsulfanyl-5-benzotriazol-1-yl-phthalonitrile
Property Insights of 4-benzothiazol-2-ylsulfanyl-5-benzotriazol-1-yl-phthalonitrile
The XLogP value of 4.92476 indicates that 4-benzothiazol-2-ylsulfanyl-5-benzotriazol-1-yl-phthalonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 91.18 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-benzothiazol-2-ylsulfanyl-5-benzotriazol-1-yl-phthalonitrile. Following Lipinski's Rule of Five, 4-benzothiazol-2-ylsulfanyl-5-benzotriazol-1-yl-phthalonitrile 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 4-benzothiazol-2-ylsulfanyl-5-benzotriazol-1-yl-phthalonitrile?
The CAS number of 4-benzothiazol-2-ylsulfanyl-5-benzotriazol-1-yl-phthalonitrile is 672330-62-0.
What is the molecular formula of 4-benzothiazol-2-ylsulfanyl-5-benzotriazol-1-yl-phthalonitrile?
The molecular formula of 4-benzothiazol-2-ylsulfanyl-5-benzotriazol-1-yl-phthalonitrile is C21H10N6S2.
What is the molecular weight of 4-benzothiazol-2-ylsulfanyl-5-benzotriazol-1-yl-phthalonitrile?
The molecular weight of 4-benzothiazol-2-ylsulfanyl-5-benzotriazol-1-yl-phthalonitrile is 410.04 g/mol.
Where can I buy 4-benzothiazol-2-ylsulfanyl-5-benzotriazol-1-yl-phthalonitrile?
You can request a quote for 4-benzothiazol-2-ylsulfanyl-5-benzotriazol-1-yl-phthalonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-benzothiazol-2-ylsulfanyl-5-benzotriazol-1-yl-phthalonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-benzothiazol-2-ylsulfanyl-5-benzotriazol-1-yl-phthalonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.