RefChem:199756
TL;DR: RefChem:199756 (CAS 31994-53-3) is a chemical compound with molecular formula C22H21N3O4S2 and molecular weight 455.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[4-[1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
Also Known As: Benzenesulfonic acid, 4-[4-[2-(3-ethyl-2(3H)-benzothiazolylidene)-1-methylethylidene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-, 4-[4-[2-(3-ETHYL-2(3H)-BENZOTHIAZOLYLIDENE)-1-METHYLETHYLIDENE]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONIC ACID, Benzenesulfonic acid, 4-(4-(2-(3-ethyl-2(3H)-benzothiazolylidene)-1-methylethylidene)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-, 4-(4-(1-(3-Ethylbenzo[d]thiazol-2(3H)-ylidene)propan-2-ylidene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid, 4-{4-[2-(3-Aethyl-3H-benzothiazol-2-yliden)-1-methyl-aethyliden]-3-methyl-5-oxo-4,5-dihydro-pyrazol-1-yl}-benzolsulfonsaeure
| Molecular Formula | C22H21N3O4S2 |
|---|---|
| Molecular Weight | 455.10 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 124.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 455.09735 |
| Heavy Atoms | 31 |
| Complexity | 927.0 |
Chemical Identifiers
| CAS Number | 31994-53-3 |
|---|---|
| SMILES | CCN1C2=CC=CC=C2SC1=CC(=C3C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)C)C |
| InChIKey | BGUFNHOQYFNSKN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
RefChem:199756 (CAS 31994-53-3), with molecular formula C22H21N3O4S2 and molecular weight 455.10 g/mol. IUPAC: 4-[4-[1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid.
Chemical Property Profile of RefChem:199756
Property Insights of RefChem:199756
The XLogP value of 4.0 indicates that RefChem:199756 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 124.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:199756. Following Lipinski's Rule of Five, RefChem:199756 has 1 hydrogen bond donor(s) and 7 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 RefChem:199756?
The CAS number of RefChem:199756 is 31994-53-3.
What is the molecular formula of RefChem:199756?
The molecular formula of RefChem:199756 is C22H21N3O4S2.
What is the molecular weight of RefChem:199756?
The molecular weight of RefChem:199756 is 455.10 g/mol.
Where can I buy RefChem:199756?
You can request a quote for RefChem:199756 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:199756?
Yes, KEHONG BIO provides custom synthesis services for RefChem:199756 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.