![3-[3-(4-chloro-3-nitro-phenyl)prop-2-enoylthiocarbamoylamino]-2-methyl-benzoic Acid structure](/static/products/5301/530128-33-7.webp)
3-[3-(4-chloro-3-nitro-phenyl)prop-2-enoylthiocarbamoylamino]-2-methyl-benzoic Acid
TL;DR: 3-[3-(4-chloro-3-nitro-phenyl)prop-2-enoylthiocarbamoylamino]-2-methyl-benzoic Acid (CAS 530128-33-7) is a chemical compound with molecular formula C18H14ClN3O5S and molecular weight 419.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[3-(4-chloro-3-nitrophenyl)prop-2-enoylcarbamothioylamino]-2-methylbenzoic acid
Also Known As: 3-[3-(4-chloro-3-nitro-phenyl)prop-2-enoylthiocarbamoylamino]-2-methyl-benzoic Acid, 3-[3-(4-chloro-3-nitrophenyl)prop-2-enoylcarbamothioylamino]-2-methylbenzoic acid, 3-[[[[3-(4-Chloro-3-nitrophenyl)-1-oxo-2-propenyl ]amino]thioxomethyl ]amino]-2-methyl-benzoic acid
| Molecular Formula | C18H14ClN3O5S |
|---|---|
| Molecular Weight | 419.03 g/mol |
| LogP | 3.78122 |
| Topological Polar Surface Area | 121.57 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 419.03427 |
| Heavy Atoms | 28 |
| Complexity | 1006.71075 |
Chemical Identifiers
| CAS Number | 530128-33-7 |
|---|---|
| SMILES | CC1=C(C=CC=C1NC(=S)NC(=O)C=CC2=CC(=C(C=C2)Cl)[N+](=O)[O-])C(=O)O |
Product Overview
3-[3-(4-chloro-3-nitro-phenyl)prop-2-enoylthiocarbamoylamino]-2-methyl-benzoic Acid (CAS 530128-33-7), with molecular formula C18H14ClN3O5S and molecular weight 419.03 g/mol. IUPAC: 3-[3-(4-chloro-3-nitrophenyl)prop-2-enoylcarbamothioylamino]-2-methylbenzoic acid.
Chemical Property Profile of 3-[3-(4-chloro-3-nitro-phenyl)prop-2-enoylthiocarbamoylamino]-2-methyl-benzoic Acid
Property Insights of 3-[3-(4-chloro-3-nitro-phenyl)prop-2-enoylthiocarbamoylamino]-2-methyl-benzoic Acid
The XLogP value of 3.78122 indicates that 3-[3-(4-chloro-3-nitro-phenyl)prop-2-enoylthiocarbamoylamino]-2-methyl-benzoic Acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 121.57 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-[3-(4-chloro-3-nitro-phenyl)prop-2-enoylthiocarbamoylamino]-2-methyl-benzoic Acid. Following Lipinski's Rule of Five, 3-[3-(4-chloro-3-nitro-phenyl)prop-2-enoylthiocarbamoylamino]-2-methyl-benzoic Acid has 3 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 3-[3-(4-chloro-3-nitro-phenyl)prop-2-enoylthiocarbamoylamino]-2-methyl-benzoic Acid?
The CAS number of 3-[3-(4-chloro-3-nitro-phenyl)prop-2-enoylthiocarbamoylamino]-2-methyl-benzoic Acid is 530128-33-7.
What is the molecular formula of 3-[3-(4-chloro-3-nitro-phenyl)prop-2-enoylthiocarbamoylamino]-2-methyl-benzoic Acid?
The molecular formula of 3-[3-(4-chloro-3-nitro-phenyl)prop-2-enoylthiocarbamoylamino]-2-methyl-benzoic Acid is C18H14ClN3O5S.
What is the molecular weight of 3-[3-(4-chloro-3-nitro-phenyl)prop-2-enoylthiocarbamoylamino]-2-methyl-benzoic Acid?
The molecular weight of 3-[3-(4-chloro-3-nitro-phenyl)prop-2-enoylthiocarbamoylamino]-2-methyl-benzoic Acid is 419.03 g/mol.
Where can I buy 3-[3-(4-chloro-3-nitro-phenyl)prop-2-enoylthiocarbamoylamino]-2-methyl-benzoic Acid?
You can request a quote for 3-[3-(4-chloro-3-nitro-phenyl)prop-2-enoylthiocarbamoylamino]-2-methyl-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-[3-(4-chloro-3-nitro-phenyl)prop-2-enoylthiocarbamoylamino]-2-methyl-benzoic Acid?
Yes, KEHONG BIO provides custom synthesis services for 3-[3-(4-chloro-3-nitro-phenyl)prop-2-enoylthiocarbamoylamino]-2-methyl-benzoic Acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.