![(4E)-2-(1,3-benzothiazol-2-yl)-4-{[(3-methylbutyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one structure](/static/products/516/516455-52-0.png)
(4E)-2-(1,3-benzothiazol-2-yl)-4-{[(3-methylbutyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
TL;DR: (4E)-2-(1,3-benzothiazol-2-yl)-4-{[(3-methylbutyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one (CAS 516455-52-0) is a chemical compound with molecular formula C17H17F3N4OS and molecular weight 382.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,3-benzothiazol-2-yl)-4-(3-methylbutyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
Also Known As: (4E)-2-(1,3-benzothiazol-2-yl)-4-{[(3-methylbutyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one, (Z)-1-(benzo[d]thiazol-2-yl)-4-((isopentylamino)methylene)-3-(trifluoromethyl)-1H-pyrazol-5(4H)-one, 2-benzothiazol-2-yl-4-[(3-methylbutylamino)methylidene]-5-(trifluoromethyl)pyrazol-3-one, (4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-methylbutylamino)methylidene]-5-(trifluoromethyl)pyrazol-3-one, 2-(1,3-benzothiazol-2-yl)-4-[(3-methylbutylamino)methylidene]-5-(trifluoromethyl)pyrazol-3-one
| Molecular Formula | C17H17F3N4OS |
|---|---|
| Molecular Weight | 382.11 g/mol |
| LogP | 4.2591 |
| Topological Polar Surface Area | 63.04 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 382.1075 |
| Heavy Atoms | 26 |
| Complexity | 964.5098 |
Chemical Identifiers
| CAS Number | 516455-52-0 |
|---|---|
| SMILES | CC(C)CCN=CC1=C(NN(C1=O)C2=NC3=CC=CC=C3S2)C(F)(F)F |
Product Overview
(4E)-2-(1,3-benzothiazol-2-yl)-4-{[(3-methylbutyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one (CAS 516455-52-0), with molecular formula C17H17F3N4OS and molecular weight 382.11 g/mol. IUPAC: 2-(1,3-benzothiazol-2-yl)-4-(3-methylbutyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.
Chemical Property Profile of (4E)-2-(1,3-benzothiazol-2-yl)-4-{[(3-methylbutyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
Property Insights of (4E)-2-(1,3-benzothiazol-2-yl)-4-{[(3-methylbutyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
The XLogP value of 4.2591 indicates that (4E)-2-(1,3-benzothiazol-2-yl)-4-{[(3-methylbutyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.04 Ų falls within the moderate polarity range, balancing permeability and solubility for (4E)-2-(1,3-benzothiazol-2-yl)-4-{[(3-methylbutyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one. Following Lipinski's Rule of Five, (4E)-2-(1,3-benzothiazol-2-yl)-4-{[(3-methylbutyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one has 1 hydrogen bond donor(s) and 4 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 (4E)-2-(1,3-benzothiazol-2-yl)-4-{[(3-methylbutyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one?
The CAS number of (4E)-2-(1,3-benzothiazol-2-yl)-4-{[(3-methylbutyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one is 516455-52-0.
What is the molecular formula of (4E)-2-(1,3-benzothiazol-2-yl)-4-{[(3-methylbutyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one?
The molecular formula of (4E)-2-(1,3-benzothiazol-2-yl)-4-{[(3-methylbutyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one is C17H17F3N4OS.
What is the molecular weight of (4E)-2-(1,3-benzothiazol-2-yl)-4-{[(3-methylbutyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one?
The molecular weight of (4E)-2-(1,3-benzothiazol-2-yl)-4-{[(3-methylbutyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one is 382.11 g/mol.
Where can I buy (4E)-2-(1,3-benzothiazol-2-yl)-4-{[(3-methylbutyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one?
You can request a quote for (4E)-2-(1,3-benzothiazol-2-yl)-4-{[(3-methylbutyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (4E)-2-(1,3-benzothiazol-2-yl)-4-{[(3-methylbutyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one?
Yes, KEHONG BIO provides custom synthesis services for (4E)-2-(1,3-benzothiazol-2-yl)-4-{[(3-methylbutyl)amino]methylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.