2-allyl-3-benzoyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 4-chlorobenzoate
TL;DR: 2-allyl-3-benzoyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 4-chlorobenzoate (CAS 587004-10-2) is a chemical compound with molecular formula C25H18ClNO5S and molecular weight 479.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-benzoyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-chlorobenzoate
Also Known As: (3-benzoyl-1,1-dioxo-2-prop-2-enyl-1, 2-allyl-3-benzoyl-1,1-dioxido-2H-benzo[e][1,2]thiazin-4-yl 4-chlorobenzoate, 2-allyl-3-benzoyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 4-chlorobenzoate, 1,1-dioxido-3-(phenylcarbonyl)-2-(prop-2-en-1-yl)-2H-1,2-benzothiazin-4-yl 4-chlorobenzoate
| Molecular Formula | C25H18ClNO5S |
|---|---|
| Molecular Weight | 479.06 g/mol |
| LogP | 4.9388 |
| Topological Polar Surface Area | 80.75 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 479.05942 |
| Heavy Atoms | 33 |
| Complexity | 1379.8094 |
Chemical Identifiers
| CAS Number | 587004-10-2 |
|---|---|
| SMILES | C=CCN1C(=C(C2=CC=CC=C2S1(=O)=O)OC(=O)C3=CC=C(C=C3)Cl)C(=O)C4=CC=CC=C4 |
Product Overview
2-allyl-3-benzoyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 4-chlorobenzoate (CAS 587004-10-2), with molecular formula C25H18ClNO5S and molecular weight 479.06 g/mol. IUPAC: (3-benzoyl-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-yl) 4-chlorobenzoate.
Chemical Property Profile of 2-allyl-3-benzoyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 4-chlorobenzoate
Property Insights of 2-allyl-3-benzoyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 4-chlorobenzoate
The XLogP value of 4.9388 indicates that 2-allyl-3-benzoyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 4-chlorobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 80.75 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-allyl-3-benzoyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 4-chlorobenzoate. Following Lipinski's Rule of Five, 2-allyl-3-benzoyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 4-chlorobenzoate 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
Frequently Asked Questions
What is the CAS number of 2-allyl-3-benzoyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 4-chlorobenzoate?
The CAS number of 2-allyl-3-benzoyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 4-chlorobenzoate is 587004-10-2.
What is the molecular formula of 2-allyl-3-benzoyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 4-chlorobenzoate?
The molecular formula of 2-allyl-3-benzoyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 4-chlorobenzoate is C25H18ClNO5S.
What is the molecular weight of 2-allyl-3-benzoyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 4-chlorobenzoate?
The molecular weight of 2-allyl-3-benzoyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 4-chlorobenzoate is 479.06 g/mol.
Where can I buy 2-allyl-3-benzoyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 4-chlorobenzoate?
You can request a quote for 2-allyl-3-benzoyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 4-chlorobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-allyl-3-benzoyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 4-chlorobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 2-allyl-3-benzoyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl 4-chlorobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.