![methyl 2-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate structure](/static/products/5164/516455-54-2.webp)
methyl 2-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate
TL;DR: methyl 2-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate (CAS 516455-54-2) 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-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate
Also Known As: methyl 2-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate, (E)-methyl 2-((1-(1-(benzo[d]thiazol-2-yl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)ethyl)amino)benzoate, methyl 2-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]ethylidene}amino)benzoate, METHYL 2-({1-[1-(1,3-BENZOTHIAZOL-2-YL)-3-METHYL-5-OXO-1,5-DIHYDRO-4H-PYRAZOL-4-YLIDEN]ETHYL}AMINO)BENZOATE, methyl 2-[[(1E)-1-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxopyrazol-4-ylidene]ethyl]amino]benzoate
| Molecular Formula | C21H18N4O3S |
|---|---|
| Molecular Weight | 406.11 g/mol |
| LogP | 4.01102 |
| Topological Polar Surface Area | 89.34 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 406.10995 |
| Heavy Atoms | 29 |
| Complexity | 1279.9625 |
Chemical Identifiers
| CAS Number | 516455-54-2 |
|---|---|
| SMILES | CC1=C(C(=O)N(N1)C2=NC3=CC=CC=C3S2)C(=NC4=CC=CC=C4C(=O)OC)C |
Product Overview
methyl 2-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate (CAS 516455-54-2), with molecular formula C21H18N4O3S and molecular weight 406.11 g/mol. IUPAC: methyl 2-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate.
Chemical Property Profile of methyl 2-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate
Property Insights of methyl 2-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate
The XLogP value of 4.01102 indicates that methyl 2-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate 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 methyl 2-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate. Following Lipinski's Rule of Five, methyl 2-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate 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 methyl 2-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate?
The CAS number of methyl 2-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate is 516455-54-2.
What is the molecular formula of methyl 2-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate?
The molecular formula of methyl 2-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate is C21H18N4O3S.
What is the molecular weight of methyl 2-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate?
The molecular weight of methyl 2-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate is 406.11 g/mol.
Where can I buy methyl 2-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate?
You can request a quote for methyl 2-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 2-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-({(1E)-1-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]ethyl}amino)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.