((4,5-Dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio)acetic acid (CED0149927)

Record Information
Version1.0
Creation Date2026-04-04 04:05:01 UTC
Update Date2026-08-22 16:54:17 UTC
SynCED IDCED0149927
Secondary Accession Numbers
  • CHEM071323
Identification
Common Name((4,5-Dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio)acetic acid
ClassSmall Molecule
Description
((4,5-Dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio)acetic acid belongs to the aryl thioethers, a subclass of thioethers within the organic compounds. This organosulfur compound has the chemical formula C4H4N2O2S3 and an average molecular weight of 208.27 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC4H4N2O2S3
Average Molecular Mass208.270 g/mol
Monoisotopic Mass207.943 g/mol
CAS Registry Number53723-88-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESOC(=O)CSC1=NNC(=S)S1
InChI IdentifierInChI=1S/C4H4N2O2S3/c7-2(8)1-10-4-6-5-3(9)11-4/h1H2,(H,5,9)(H,7,8)
InChI KeyUJBXVTJYSIDCIE-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
807.0 Log mg/kg [450:1400]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Serine/threonine-protein kinase 17B structureClick to view 3D structureSerine/threonine-protein kinase 17BO94768HumansPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.278 Low confidence
Statistical Significance
0.0356
Supporting Reference Compounds
112
E-value
276.988
Serine/threonine-protein kinase 17A structureClick to view 3D structureSerine/threonine-protein kinase 17AQ9UEE5HumansPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.268 Low confidence
Statistical Significance
0.3803
Supporting Reference Compounds
498
E-value
2960.61
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.25 Low confidence
Statistical Significance
0.3307
Supporting Reference Compounds
292
E-value
2574.16
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.218
Applicability Domain
0.22 Low confidence
Statistical Significance
0.2356
Supporting Reference Compounds
127
E-value
1834.05
Dual specificity protein phosphatase 3 structureClick to view 3D structureDual specificity protein phosphatase 3P51452HumansPredicted (SEA)
Prediction Confidence Score
0.217
Applicability Domain
0.267 Low confidence
Statistical Significance
0.1674
Supporting Reference Compounds
147
E-value
1303.27
Retinoic acid receptor RXR-alpha structureClick to view 3D structureRetinoic acid receptor RXR-alphaP19793HumansPredicted (SEA)
Prediction Confidence Score
0.217
Applicability Domain
0.22 Low confidence
Statistical Significance
0.071
Supporting Reference Compounds
82
E-value
553.119
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.22 Low confidence
Statistical Significance
0.2084
Supporting Reference Compounds
89
E-value
1622.22
5'-3' exonuclease PLD3 structureClick to view 3D structure5'-3' exonuclease PLD3Q8IV08HumansPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.213 Low confidence
Statistical Significance
0.0109
Supporting Reference Compounds
1
E-value
84.8557
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.314
Statistical Significance
0.5008
Supporting Reference Compounds
472
E-value
3899.0
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.314
Statistical Significance
0.4726
Supporting Reference Compounds
407
E-value
3678.84
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.214 Low confidence
Statistical Significance
0.4229
Supporting Reference Compounds
343
E-value
3292.4
Click to view 3D structureCollagenase ColAP43153BacteriaPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0279
Supporting Reference Compounds
8
E-value
217.199
Tyrosine-protein phosphatase non-receptor type 7 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 7P35236HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.259 Low confidence
Statistical Significance
0.2749
Supporting Reference Compounds
130
E-value
2139.84
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.22 Low confidence
Statistical Significance
0.4971
Supporting Reference Compounds
192
E-value
3870.2
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.206 Low confidence
Statistical Significance
0.5576
Supporting Reference Compounds
296
E-value
4340.72
Metallo-beta-lactamase type 2 structureClick to view 3D structureMetallo-beta-lactamase type 2C7C422Klebsiella pneumoniaePredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.204 Low confidence
Statistical Significance
0.0269
Supporting Reference Compounds
2
E-value
209.259
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.25 Low confidence
Statistical Significance
0.4147
Supporting Reference Compounds
176
E-value
3228.64
Hydroxycarboxylic acid receptor 2 structureClick to view 3D structureHydroxycarboxylic acid receptor 2Q8TDS4HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.222 Low confidence
Statistical Significance
0.024
Supporting Reference Compounds
21
E-value
186.994
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.268 Low confidence
Statistical Significance
0.8828
Supporting Reference Compounds
1017
E-value
6872.69
Click to view 3D structureHomeodomain-interacting protein kinase 4Q8NE63HumansPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.263 Low confidence
Statistical Significance
0.8024
Supporting Reference Compounds
478
E-value
6246.39
Small ubiquitin-related modifier 1 structureClick to view 3D structureSmall ubiquitin-related modifier 1P63165HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.224 Low confidence
Statistical Significance
0.3319
Supporting Reference Compounds
95
E-value
2584.05
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.25 Low confidence
Statistical Significance
0.6822
Supporting Reference Compounds
400
E-value
5310.56
Hepatocyte growth factor receptor structureClick to view 3D structureHepatocyte growth factor receptorP08581HumansPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.268 Low confidence
Statistical Significance
0.8958
Supporting Reference Compounds
934
E-value
6973.97
Genome polyprotein structureClick to view 3D structureGenome polyproteinP29990dengue virus type 2Predicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.197 Low confidence
Statistical Significance
0.2422
Supporting Reference Compounds
58
E-value
1885.43
2-Hydroxyacid oxidase 2 structureClick to view 3D structure2-Hydroxyacid oxidase 2Q07523Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.214 Low confidence
Statistical Significance
0.0374
Supporting Reference Compounds
2
E-value
291.312
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available