Etozoline

Identification

Name
Etozoline
Accession Number
DB08982
Type
Small Molecule
Groups
Experimental
Description

Etozoline (Diulozin, Elkapin, Etopinil) is a loop diuretic used in Europe.

Structure
Thumb
Synonyms
Not Available
Product Ingredients
IngredientUNIICASInChI Key
Etozolin hydrochloride92BYI8Y56J53-90-7AOHAFCXGDWOODX-KVVVOXFISA-N
Categories
Not Available
UNII
UEO8UW9V1Z
CAS number
73-09-6
Weight
Average: 284.37
Monoisotopic: 284.119463686
Chemical Formula
C13H20N2O3S
InChI Key
ZCKKHYXUQFTBIK-KTKRTIGZSA-N
InChI
InChI=1S/C13H20N2O3S/c1-3-18-11(16)9-10-14(2)12(17)13(19-10)15-7-5-4-6-8-15/h9,13H,3-8H2,1-2H3/b10-9-
IUPAC Name
ethyl 2-[(2Z)-3-methyl-4-oxo-5-(piperidin-1-yl)-1,3-thiazolidin-2-ylidene]acetate
SMILES
[H]\C(C(=O)OCC)=C1\SC(N2CCCCC2)C(=O)N1C

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference

U.S. Patent 3,072,653.

General References
Not Available
External Links
PubChem Compound
5743585
PubChem Substance
310264943
ChemSpider
4675409
ChEBI
553487
ChEMBL
CHEMBL330829
Wikipedia
Etozoline

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)158-159U.S. Patent 3,072,653.
Predicted Properties
PropertyValueSource
Water Solubility5.63 mg/mLALOGPS
logP2.27ALOGPS
logP1.92ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)5.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area49.85 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity85.5 m3·mol-1ChemAxon
Polarizability30.35 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
Vinylogous thioesters / Piperidines / Vinylogous amides / Thiazolidines / Tertiary carboxylic acid amides / Acrylic acids and derivatives / Enoate esters / Lactams / Ketene acetals / Thiohemiaminal derivatives
show 7 more
Substituents
Alpha-amino acid or derivatives / Piperidine / Vinylogous thioester / Acrylic acid or derivatives / Tertiary carboxylic acid amide / Vinylogous amide / Alpha,beta-unsaturated carboxylic ester / Enoate ester / Thiazolidine / Carboxamide group
show 16 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on June 10, 2014 10:28 / Updated on November 02, 2018 09:09