NAV

2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-1,3-THIAZOL-4(5H)-ONE

Identification

Generic Name
2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-1,3-THIAZOL-4(5H)-ONE
DrugBank Accession Number
DB08326
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 250.297
Monoisotopic: 249.987068826
Chemical Formula
C10H6N2O2S2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULong-chain-fatty-acid--CoA ligase ACSBG1Not AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzothiazoles
Sub Class
Not Available
Direct Parent
Benzothiazoles
Alternative Parents
1-hydroxy-2-unsubstituted benzenoids / Thiazolines / Thiazoles / Heteroaromatic compounds / N-acylimines / Propargyl-type 1,3-dipolar organic compounds / Carboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organic oxides
show 2 more
Substituents
1,3-benzothiazole / 1-hydroxy-2-unsubstituted benzenoid / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carbonyl group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Photinus luciferin (CHEBI:16792)
Affected organisms
Not Available

Chemical Identifiers

UNII
8T3Z7X2Y9G
CAS number
Not Available
InChI Key
JJVOROULKOMTKG-UHFFFAOYSA-N
InChI
InChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2
IUPAC Name
2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-one
SMILES
OC1=CC2=C(C=C1)N=C(S2)C1=NC(=O)CS1

References

General References
Not Available
KEGG Compound
C03797
PubChem Compound
6420152
PubChem Substance
99444797
ChemSpider
19813507
ChEBI
16792
PDBe Ligand
OLU
PDB Entries
2d1r

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0913 mg/mLALOGPS
logP1.96ALOGPS
logP1.68Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)6.21Chemaxon
pKa (Strongest Basic)1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area62.55 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity61.92 m3·mol-1Chemaxon
Polarizability24.28 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9939
Blood Brain Barrier+0.9606
Caco-2 permeable-0.5655
P-glycoprotein substrateNon-substrate0.7327
P-glycoprotein inhibitor INon-inhibitor0.9589
P-glycoprotein inhibitor IINon-inhibitor0.9869
Renal organic cation transporterNon-inhibitor0.6793
CYP450 2C9 substrateNon-substrate0.7893
CYP450 2D6 substrateNon-substrate0.7665
CYP450 3A4 substrateSubstrate0.511
CYP450 1A2 substrateInhibitor0.8397
CYP450 2C9 inhibitorNon-inhibitor0.663
CYP450 2D6 inhibitorNon-inhibitor0.8801
CYP450 2C19 inhibitorNon-inhibitor0.5651
CYP450 3A4 inhibitorNon-inhibitor0.7928
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6173
Ames testNon AMES toxic0.7491
CarcinogenicityNon-carcinogens0.8524
BiodegradationNot ready biodegradable0.9608
Rat acute toxicity2.1664 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9968
hERG inhibition (predictor II)Non-inhibitor0.9473
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052b-3790000000-fb84bb5a836a6c71973e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-38188a301ef60393fe8c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-23e7a4daf57a0be581cc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-e54e1da3acc49c451ba9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006t-0690000000-2258ff342d22473fafd1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-4690000000-7452c96be582fff0f63b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-006t-0900000000-9d71ab8c7ea04a16e7fa
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-147.536
predicted
DeepCCS 1.0 (2019)
[M+H]+149.93156
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.86037
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Long-chain-fatty-acid--CoA ligase ACSBG1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Very long-chain fatty acid-coa ligase activity
Specific Function
Mediates activation of long-chain fatty acids for both synthesis of cellular lipids, and degradation via beta-oxidation. Able to activate long-chain fatty acids. Also able to activate very long-cha...
Gene Name
ACSBG1
Uniprot ID
Q96GR2
Uniprot Name
Long-chain-fatty-acid--CoA ligase ACSBG1
Molecular Weight
81289.605 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:30 / Updated at June 12, 2020 16:52