(E)-2-chloro-4-(3-(3-(4-isopropylphenyl)acryloyl)thioureido)benzoic acid
TL;DR: (E)-2-chloro-4-(3-(3-(4-isopropylphenyl)acryloyl)thioureido)benzoic acid (CAS 435281-90-6) is a chemical compound with molecular formula C20H19ClN2O3S and molecular weight 402.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloro-4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
Also Known As: (E)-2-chloro-4-(3-(3-(4-isopropylphenyl)acryloyl)thioureido)benzoic acid, 2-chloro-4-[({(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}carbamothioyl)amino]benzoic acid, 2-chloro-4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid, 2-chloro-4-[3-(4-propan-2-ylphenyl)prop-2-enoylthiocarbamoylamino]benzoic Acid
| Molecular Formula | C20H19ClN2O3S |
|---|---|
| Molecular Weight | 402.08 g/mol |
| LogP | 4.688 |
| Topological Polar Surface Area | 78.43 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 402.0805 |
| Heavy Atoms | 27 |
| Complexity | 892.59985 |
Chemical Identifiers
| CAS Number | 435281-90-6 |
|---|---|
| SMILES | CC(C)C1=CC=C(C=C1)/C=C/C(=O)NC(=S)NC2=CC(=C(C=C2)C(=O)O)Cl |
Product Overview
(E)-2-chloro-4-(3-(3-(4-isopropylphenyl)acryloyl)thioureido)benzoic acid (CAS 435281-90-6), with molecular formula C20H19ClN2O3S and molecular weight 402.08 g/mol. IUPAC: 2-chloro-4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid.
Chemical Property Profile of (E)-2-chloro-4-(3-(3-(4-isopropylphenyl)acryloyl)thioureido)benzoic acid
Property Insights of (E)-2-chloro-4-(3-(3-(4-isopropylphenyl)acryloyl)thioureido)benzoic acid
The XLogP value of 4.688 indicates that (E)-2-chloro-4-(3-(3-(4-isopropylphenyl)acryloyl)thioureido)benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 78.43 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-2-chloro-4-(3-(3-(4-isopropylphenyl)acryloyl)thioureido)benzoic acid. Following Lipinski's Rule of Five, (E)-2-chloro-4-(3-(3-(4-isopropylphenyl)acryloyl)thioureido)benzoic acid has 3 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 (E)-2-chloro-4-(3-(3-(4-isopropylphenyl)acryloyl)thioureido)benzoic acid?
The CAS number of (E)-2-chloro-4-(3-(3-(4-isopropylphenyl)acryloyl)thioureido)benzoic acid is 435281-90-6.
What is the molecular formula of (E)-2-chloro-4-(3-(3-(4-isopropylphenyl)acryloyl)thioureido)benzoic acid?
The molecular formula of (E)-2-chloro-4-(3-(3-(4-isopropylphenyl)acryloyl)thioureido)benzoic acid is C20H19ClN2O3S.
What is the molecular weight of (E)-2-chloro-4-(3-(3-(4-isopropylphenyl)acryloyl)thioureido)benzoic acid?
The molecular weight of (E)-2-chloro-4-(3-(3-(4-isopropylphenyl)acryloyl)thioureido)benzoic acid is 402.08 g/mol.
Where can I buy (E)-2-chloro-4-(3-(3-(4-isopropylphenyl)acryloyl)thioureido)benzoic acid?
You can request a quote for (E)-2-chloro-4-(3-(3-(4-isopropylphenyl)acryloyl)thioureido)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (E)-2-chloro-4-(3-(3-(4-isopropylphenyl)acryloyl)thioureido)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for (E)-2-chloro-4-(3-(3-(4-isopropylphenyl)acryloyl)thioureido)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.