![2-(4-chlorophenyl)-4-oxo-5H-benzo[b]1,4-thiazepine-3-carbonitrile structure](/static/products/3152/315232-34-9.webp)
2-(4-chlorophenyl)-4-oxo-5H-benzo[b]1,4-thiazepine-3-carbonitrile
TL;DR: 2-(4-chlorophenyl)-4-oxo-5H-benzo[b]1,4-thiazepine-3-carbonitrile (CAS 315232-34-9) is a chemical compound with molecular formula C16H9ClN2OS and molecular weight 312.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-chlorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile
Also Known As: IFLab1_001102, IDI1_008969, 2-(4-chlorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile, 2-(4-chlorophenyl)-4-oxo-5H-benzo[b]1,4-thiazepine-3-carbonitrile, 2-(4-chlorophenyl)-4-oxo-4,5-dihydro-1,5-benzothiazepine-3-carbonitrile
| Molecular Formula | C16H9ClN2OS |
|---|---|
| Molecular Weight | 312.01 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 78.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 312.01242 |
| Heavy Atoms | 21 |
| Complexity | 502.0 |
Chemical Identifiers
| CAS Number | 315232-34-9 |
|---|---|
| SMILES | C1=CC=C2C(=C1)NC(=O)C(=C(S2)C3=CC=C(C=C3)Cl)C#N |
| InChIKey | DXMZWMOURUXEKN-UHFFFAOYSA-N |
Product Overview
2-(4-chlorophenyl)-4-oxo-5H-benzo[b]1,4-thiazepine-3-carbonitrile (CAS 315232-34-9), with molecular formula C16H9ClN2OS and molecular weight 312.01 g/mol. IUPAC: 2-(4-chlorophenyl)-4-oxo-5H-1,5-benzothiazepine-3-carbonitrile.
Chemical Property Profile of 2-(4-chlorophenyl)-4-oxo-5H-benzo[b]1,4-thiazepine-3-carbonitrile
Property Insights of 2-(4-chlorophenyl)-4-oxo-5H-benzo[b]1,4-thiazepine-3-carbonitrile
The XLogP value of 3.7 indicates that 2-(4-chlorophenyl)-4-oxo-5H-benzo[b]1,4-thiazepine-3-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 78.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(4-chlorophenyl)-4-oxo-5H-benzo[b]1,4-thiazepine-3-carbonitrile. Following Lipinski's Rule of Five, 2-(4-chlorophenyl)-4-oxo-5H-benzo[b]1,4-thiazepine-3-carbonitrile has 1 hydrogen bond donor(s) and 3 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-(4-chlorophenyl)-4-oxo-5H-benzo[b]1,4-thiazepine-3-carbonitrile?
The CAS number of 2-(4-chlorophenyl)-4-oxo-5H-benzo[b]1,4-thiazepine-3-carbonitrile is 315232-34-9.
What is the molecular formula of 2-(4-chlorophenyl)-4-oxo-5H-benzo[b]1,4-thiazepine-3-carbonitrile?
The molecular formula of 2-(4-chlorophenyl)-4-oxo-5H-benzo[b]1,4-thiazepine-3-carbonitrile is C16H9ClN2OS.
What is the molecular weight of 2-(4-chlorophenyl)-4-oxo-5H-benzo[b]1,4-thiazepine-3-carbonitrile?
The molecular weight of 2-(4-chlorophenyl)-4-oxo-5H-benzo[b]1,4-thiazepine-3-carbonitrile is 312.01 g/mol.
Where can I buy 2-(4-chlorophenyl)-4-oxo-5H-benzo[b]1,4-thiazepine-3-carbonitrile?
You can request a quote for 2-(4-chlorophenyl)-4-oxo-5H-benzo[b]1,4-thiazepine-3-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(4-chlorophenyl)-4-oxo-5H-benzo[b]1,4-thiazepine-3-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(4-chlorophenyl)-4-oxo-5H-benzo[b]1,4-thiazepine-3-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.