BAS 00331776
TL;DR: BAS 00331776 (CAS 331004-72-9) is a chemical compound with molecular formula C21H20N4O4S2 and molecular weight 456.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
Also Known As: BAS 00331776, N-(5-Methyl-isoxazol-3-yl)-4-[3-(3-p-tolyl-acryloyl)-thioureido]-benzenesulfonamide, (E)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide, (E)-N-((4-(N-(5-methylisoxazol-3-yl)sulfamoyl)phenyl)carbamothioyl)-3-(p-tolyl)acrylamide, (E)-N-[[4-[(5-methylisoxazol-3-yl)sulfamoyl]phenyl]thiocarbamoyl]-3-(p-tolyl)acrylamide
| Molecular Formula | C21H20N4O4S2 |
|---|---|
| Molecular Weight | 456.09 g/mol |
| LogP | 3.61864 |
| Topological Polar Surface Area | 113.33 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 456.0926 |
| Heavy Atoms | 31 |
| Complexity | 1215.0255 |
Chemical Identifiers
| CAS Number | 331004-72-9 |
|---|---|
| SMILES | CC1=CC=C(C=C1)/C=C/C(=O)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)NC3=NOC(=C3)C |
Product Overview
BAS 00331776 (CAS 331004-72-9), with molecular formula C21H20N4O4S2 and molecular weight 456.09 g/mol. IUPAC: (E)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.
Chemical Property Profile of BAS 00331776
Property Insights of BAS 00331776
The XLogP value of 3.61864 indicates that BAS 00331776 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 113.33 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 00331776. Following Lipinski's Rule of Five, BAS 00331776 has 3 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 BAS 00331776?
The CAS number of BAS 00331776 is 331004-72-9.
What is the molecular formula of BAS 00331776?
The molecular formula of BAS 00331776 is C21H20N4O4S2.
What is the molecular weight of BAS 00331776?
The molecular weight of BAS 00331776 is 456.09 g/mol.
Where can I buy BAS 00331776?
You can request a quote for BAS 00331776 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00331776?
Yes, KEHONG BIO provides custom synthesis services for BAS 00331776 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.