ChemDiv3_005038
TL;DR: ChemDiv3_005038 (CAS 523992-09-8) is a chemical compound with molecular formula C21H18N4O3S and molecular weight 406.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(4-methylphenyl)iminomethyl]-3-oxo-1H-pyrazol-5-yl]acetate
Also Known As: ChemDiv3_005038, IDI1_022948, AJ-292/41694885, methyl [1-(1,3-benzothiazol-2-yl)-5-oxo-4-(4-toluidinomethylene)-4,5-dihydro-1H-pyrazol-3-yl]acetate, BRD-K74733029-001-01-7
| Molecular Formula | C21H18N4O3S |
|---|---|
| Molecular Weight | 406.11 g/mol |
| LogP | 3.54982 |
| Topological Polar Surface Area | 89.34 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 406.10995 |
| Heavy Atoms | 29 |
| Complexity | 1232.316 |
Chemical Identifiers
| CAS Number | 523992-09-8 |
|---|---|
| SMILES | CC1=CC=C(C=C1)N=CC2=C(NN(C2=O)C3=NC4=CC=CC=C4S3)CC(=O)OC |
Product Overview
ChemDiv3_005038 (CAS 523992-09-8), with molecular formula C21H18N4O3S and molecular weight 406.11 g/mol. IUPAC: methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(4-methylphenyl)iminomethyl]-3-oxo-1H-pyrazol-5-yl]acetate.
Chemical Property Profile of ChemDiv3_005038
Property Insights of ChemDiv3_005038
The XLogP value of 3.54982 indicates that ChemDiv3_005038 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 89.34 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv3_005038. Following Lipinski's Rule of Five, ChemDiv3_005038 has 1 hydrogen bond donor(s) and 6 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 ChemDiv3_005038?
The CAS number of ChemDiv3_005038 is 523992-09-8.
What is the molecular formula of ChemDiv3_005038?
The molecular formula of ChemDiv3_005038 is C21H18N4O3S.
What is the molecular weight of ChemDiv3_005038?
The molecular weight of ChemDiv3_005038 is 406.11 g/mol.
Where can I buy ChemDiv3_005038?
You can request a quote for ChemDiv3_005038 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv3_005038?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv3_005038 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.