ChemDiv1_010229
TL;DR: ChemDiv1_010229 (CAS 442554-79-2) is a chemical compound with molecular formula C20H16F3N3O4S and molecular weight 451.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
Also Known As: ChemDiv1_010229, (E)-4-(3-methyl-4-oxo-2-((3-(trifluoromethyl)phenyl)imino)-1,3-thiazinane-6-carboxamido)benzoic acid, 4-({[(2Z)-3-methyl-4-oxo-2-{[3-(trifluoromethyl)phenyl]imino}-1,3-thiazinan-6-yl]carbonyl}amino)benzoic acid, 4-[(2Z)-3-METHYL-4-OXO-2-{[3-(TRIFLUOROMETHYL)PHENYL]IMINO}-1,3-THIAZINANE-6-AMIDO]BENZOIC ACID, 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
| Molecular Formula | C20H16F3N3O4S |
|---|---|
| Molecular Weight | 451.08 g/mol |
| LogP | 3.9937 |
| Topological Polar Surface Area | 99.07 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 451.08136 |
| Heavy Atoms | 31 |
| Complexity | 1054.3807 |
Chemical Identifiers
| CAS Number | 442554-79-2 |
|---|---|
| SMILES | CN1C(=O)CC(SC1=NC2=CC=CC(=C2)C(F)(F)F)C(=O)NC3=CC=C(C=C3)C(=O)O |
Product Overview
ChemDiv1_010229 (CAS 442554-79-2), with molecular formula C20H16F3N3O4S and molecular weight 451.08 g/mol. IUPAC: 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoic acid.
Chemical Property Profile of ChemDiv1_010229
Property Insights of ChemDiv1_010229
The XLogP value of 3.9937 indicates that ChemDiv1_010229 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 99.07 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_010229. Following Lipinski's Rule of Five, ChemDiv1_010229 has 2 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 ChemDiv1_010229?
The CAS number of ChemDiv1_010229 is 442554-79-2.
What is the molecular formula of ChemDiv1_010229?
The molecular formula of ChemDiv1_010229 is C20H16F3N3O4S.
What is the molecular weight of ChemDiv1_010229?
The molecular weight of ChemDiv1_010229 is 451.08 g/mol.
Where can I buy ChemDiv1_010229?
You can request a quote for ChemDiv1_010229 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_010229?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_010229 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.