![3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid structure](/static/products/5311/5311-80-8.webp)
3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
TL;DR: 3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CAS 5311-80-8) is a chemical compound with molecular formula C26H18ClN3O8S and molecular weight 567.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
Also Known As: 3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid, 3-[5-({3-Chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl}methylidene)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
| Molecular Formula | C26H18ClN3O8S |
|---|---|
| Molecular Weight | 567.05 g/mol |
| LogP | 4.3653 |
| Topological Polar Surface Area | 148.31 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 567.0503 |
| Heavy Atoms | 39 |
| Complexity | 1572.4976 |
Chemical Identifiers
| CAS Number | 5311-80-8 |
|---|---|
| SMILES | COC1=C(C(=CC(=C1)C=C2C(=O)NC(=S)N(C2=O)C3=CC=CC(=C3)C(=O)O)Cl)OCC4=CC(=CC=C4)[N+](=O)[O-] |
Product Overview
3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CAS 5311-80-8), with molecular formula C26H18ClN3O8S and molecular weight 567.05 g/mol. IUPAC: 3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.
Chemical Property Profile of 3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
Property Insights of 3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
The XLogP value of 4.3653 indicates that 3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 148.31 Ų indicates high polarity, suggesting 3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The CAS number of 3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is 5311-80-8.
What is the molecular formula of 3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The molecular formula of 3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is C26H18ClN3O8S.
What is the molecular weight of 3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
The molecular weight of 3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is 567.05 g/mol.
Where can I buy 3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
You can request a quote for 3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-[5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.