NAV

1,3-Thiazole-4-Carboxylic Acid

Identification

Generic Name
1,3-Thiazole-4-Carboxylic Acid
DrugBank Accession Number
DB03422
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 129.137
Monoisotopic: 128.988449035
Chemical Formula
C4H3NO2S
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
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

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 thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Thiazoles
Direct Parent
Thiazolecarboxylic acids and derivatives
Alternative Parents
Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic heteromonocyclic compound / Azacycle / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
1,3-thiazolemonocarboxylic acid (CHEBI:46230)
Affected organisms
Not Available

Chemical Identifiers

UNII
UE1ZOP7MLZ
CAS number
Not Available
InChI Key
HMVYYTRDXNKRBQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H3NO2S/c6-4(7)3-1-8-2-5-3/h1-2H,(H,6,7)
IUPAC Name
1,3-thiazole-4-carboxylic acid
SMILES
OC(=O)C1=CSC=N1

References

General References
Not Available
PubChem Compound
304271
PubChem Substance
46506873
ChemSpider
269062
ChEMBL
CHEMBL1236484
ZINC
ZINC000001494948

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 Solubility3.39 mg/mLALOGPS
logP0.56ALOGPS
logP0.68Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.18Chemaxon
pKa (Strongest Basic)0.059Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area50.19 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity28.15 m3·mol-1Chemaxon
Polarizability11.08 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9694
Blood Brain Barrier+0.9705
Caco-2 permeable+0.5169
P-glycoprotein substrateNon-substrate0.8801
P-glycoprotein inhibitor INon-inhibitor0.9807
P-glycoprotein inhibitor IINon-inhibitor0.9918
Renal organic cation transporterNon-inhibitor0.9247
CYP450 2C9 substrateNon-substrate0.8285
CYP450 2D6 substrateNon-substrate0.879
CYP450 3A4 substrateNon-substrate0.819
CYP450 1A2 substrateNon-inhibitor0.8263
CYP450 2C9 inhibitorNon-inhibitor0.9172
CYP450 2D6 inhibitorNon-inhibitor0.9174
CYP450 2C19 inhibitorNon-inhibitor0.7923
CYP450 3A4 inhibitorNon-inhibitor0.9869
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9335
Ames testNon AMES toxic0.8755
CarcinogenicityNon-carcinogens0.8774
BiodegradationReady biodegradable0.5917
Rat acute toxicity2.4473 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9927
hERG inhibition (predictor II)Non-inhibitor0.9836
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-MSsplash10-01u3-9700000000-d631836a60b9117d5df8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01t9-0900000000-e7f027b7726081515c04
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfr-8900000000-9ab9a85fdd941ff1daca
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-2900000000-fd780cdeb109bf078c01
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-9800000000-96030bb23337af1f1a9a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9100000000-2ec55d4580d6513f5d03
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-f388f300f616ffe22cba
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]-114.193984
predicted
DarkChem Lite v0.1.0
[M-H]-120.25819
predicted
DeepCCS 1.0 (2019)
[M+H]+114.808584
predicted
DarkChem Lite v0.1.0
[M+H]+122.750885
predicted
DeepCCS 1.0 (2019)
[M+Na]+114.308384
predicted
DarkChem Lite v0.1.0
[M+Na]+131.39131
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52