![4-[(5,12-dioxo-5,7a,12,14-tetrahydro-6H-isoindolo[2,1-b][4,2]benzothiazocin-6-yliden)methyl]benzenecarbonitrile structure](/static/products/866/866008-74-4.png)
4-[(5,12-dioxo-5,7a,12,14-tetrahydro-6H-isoindolo[2,1-b][4,2]benzothiazocin-6-yliden)methyl]benzenecarbonitrile
TL;DR: 4-[(5,12-dioxo-5,7a,12,14-tetrahydro-6H-isoindolo[2,1-b][4,2]benzothiazocin-6-yliden)methyl]benzenecarbonitrile (CAS 866008-74-4) is a chemical compound with molecular formula C25H16N2O2S and molecular weight 408.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(9,19-dioxo-11-thia-1-azatetracyclo[10.7.0.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-10-ylidene)methyl]benzonitrile
Also Known As: 4-[(5,12-dioxo-5,7a,12,14-tetrahydro-6H-isoindolo[2,1-b][4,2]benzothiazocin-6-yliden)methyl]benzenecarbonitrile, 4-{[(10Z)-9,19-dioxo-11-thia-1-azatetracyclo[10.7.0.0^{3,8}.0^{13,18}]nonadeca-3(8),4,6,13(18),14,16-hexaen-10-ylidene]methyl}benzonitrile
| Molecular Formula | C25H16N2O2S |
|---|---|
| Molecular Weight | 408.09 g/mol |
| LogP | 5.18348 |
| Topological Polar Surface Area | 61.17 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 408.09326 |
| Heavy Atoms | 30 |
| Complexity | 1254.6403 |
Chemical Identifiers
| CAS Number | 866008-74-4 |
|---|---|
| SMILES | C1C2=CC=CC=C2C(=O)C(=CC3=CC=C(C=C3)C#N)SC4N1C(=O)C5=CC=CC=C45 |
Product Overview
4-[(5,12-dioxo-5,7a,12,14-tetrahydro-6H-isoindolo[2,1-b][4,2]benzothiazocin-6-yliden)methyl]benzenecarbonitrile (CAS 866008-74-4), with molecular formula C25H16N2O2S and molecular weight 408.09 g/mol. IUPAC: 4-[(9,19-dioxo-11-thia-1-azatetracyclo[10.7.0.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-10-ylidene)methyl]benzonitrile.
Chemical Property Profile of 4-[(5,12-dioxo-5,7a,12,14-tetrahydro-6H-isoindolo[2,1-b][4,2]benzothiazocin-6-yliden)methyl]benzenecarbonitrile
Property Insights of 4-[(5,12-dioxo-5,7a,12,14-tetrahydro-6H-isoindolo[2,1-b][4,2]benzothiazocin-6-yliden)methyl]benzenecarbonitrile
The XLogP value of 5.18348 indicates that 4-[(5,12-dioxo-5,7a,12,14-tetrahydro-6H-isoindolo[2,1-b][4,2]benzothiazocin-6-yliden)methyl]benzenecarbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 61.17 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-[(5,12-dioxo-5,7a,12,14-tetrahydro-6H-isoindolo[2,1-b][4,2]benzothiazocin-6-yliden)methyl]benzenecarbonitrile. Following Lipinski's Rule of Five, 4-[(5,12-dioxo-5,7a,12,14-tetrahydro-6H-isoindolo[2,1-b][4,2]benzothiazocin-6-yliden)methyl]benzenecarbonitrile has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-[(5,12-dioxo-5,7a,12,14-tetrahydro-6H-isoindolo[2,1-b][4,2]benzothiazocin-6-yliden)methyl]benzenecarbonitrile?
The CAS number of 4-[(5,12-dioxo-5,7a,12,14-tetrahydro-6H-isoindolo[2,1-b][4,2]benzothiazocin-6-yliden)methyl]benzenecarbonitrile is 866008-74-4.
What is the molecular formula of 4-[(5,12-dioxo-5,7a,12,14-tetrahydro-6H-isoindolo[2,1-b][4,2]benzothiazocin-6-yliden)methyl]benzenecarbonitrile?
The molecular formula of 4-[(5,12-dioxo-5,7a,12,14-tetrahydro-6H-isoindolo[2,1-b][4,2]benzothiazocin-6-yliden)methyl]benzenecarbonitrile is C25H16N2O2S.
What is the molecular weight of 4-[(5,12-dioxo-5,7a,12,14-tetrahydro-6H-isoindolo[2,1-b][4,2]benzothiazocin-6-yliden)methyl]benzenecarbonitrile?
The molecular weight of 4-[(5,12-dioxo-5,7a,12,14-tetrahydro-6H-isoindolo[2,1-b][4,2]benzothiazocin-6-yliden)methyl]benzenecarbonitrile is 408.09 g/mol.
Where can I buy 4-[(5,12-dioxo-5,7a,12,14-tetrahydro-6H-isoindolo[2,1-b][4,2]benzothiazocin-6-yliden)methyl]benzenecarbonitrile?
You can request a quote for 4-[(5,12-dioxo-5,7a,12,14-tetrahydro-6H-isoindolo[2,1-b][4,2]benzothiazocin-6-yliden)methyl]benzenecarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-[(5,12-dioxo-5,7a,12,14-tetrahydro-6H-isoindolo[2,1-b][4,2]benzothiazocin-6-yliden)methyl]benzenecarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-[(5,12-dioxo-5,7a,12,14-tetrahydro-6H-isoindolo[2,1-b][4,2]benzothiazocin-6-yliden)methyl]benzenecarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.