(S)-4,5-dihydro-2-(6-hydroxybenzothiazol-2-yl)thiazole-4-carboxylic acid (CED0129039)

Record Information
Version1.0
Creation Date2026-04-04 21:31:57 UTC
Update Date2026-08-18 14:46:04 UTC
SynCED IDCED0129039
Secondary Accession Numbers
  • CHEM082287
Identification
Common Name(S)-4,5-dihydro-2-(6-hydroxybenzothiazol-2-yl)thiazole-4-carboxylic acid
ClassSmall Molecule
Description
(S)-4,5-dihydro-2-(6-hydroxybenzothiazol-2-yl)thiazole-4-carboxylic acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the chemical formula C11H8N2O3S2 and an average molecular weight of 280.32 g/mol. It is identified as being found in or released from two recorded sources: food, food processing and cookware, specifically the preparation of wine or sparkling wine, and electrical and electronic equipment, specifically antennas.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC11H8N2O3S2
Average Molecular Mass280.320 g/mol
Monoisotopic Mass279.998 g/mol
CAS Registry Number2591-17-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESOC(=O)[C@H]1CSC(=N1)C1=NC2=C(S1)C=C(O)C=C2
InChI IdentifierInChI=1/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)
InChI KeyBJGNCJDXODQBOB-SSDOTTSWSA-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
975.0 Log mg/kg [550:1700]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
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000549Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.Food, food processing & cookwarePubChem
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
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
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs01148MilkFood, food processing & cookwarePMC7875898
CEDs02255WaterAquatic systems & sedimentsPMC3378503
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureBeta-lactamase IIQ93T40Bacillus anthracisPredicted (SEA)
Prediction Confidence Score
0.442
Applicability Domain
0.442
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Click to view 3D structure17-beta-hydroxysteroid dehydrogenase type 1Q9GME2Callithrix jacchusPredicted (SEA)
Prediction Confidence Score
0.356
Applicability Domain
0.368
Statistical Significance
1.20e-04
Supporting Reference Compounds
2
E-value
0.934191
Amyloid-beta precursor protein structureClick to view 3D structureAmyloid-beta precursor proteinP05067HumansPredicted (SEA)
Prediction Confidence Score
0.334
Applicability Domain
0.449
Statistical Significance
0.0071
Supporting Reference Compounds
109
E-value
55.4286
Sulfotransferase 1A1 structureClick to view 3D structureSulfotransferase 1A1P50225HumansPredicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.449
Statistical Significance
4.00e-05
Supporting Reference Compounds
5
E-value
0.311397
17-beta-hydroxysteroid dehydrogenase type 1 structureClick to view 3D structure17-beta-hydroxysteroid dehydrogenase type 1P14061HumansPredicted (SEA)
Prediction Confidence Score
0.305
Applicability Domain
0.368
Statistical Significance
0.0024
Supporting Reference Compounds
42
E-value
18.3724
Click to view 3D structure17-beta-hydroxysteroid dehydrogenase type 2P37059HumansPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.368
Statistical Significance
0.003
Supporting Reference Compounds
44
E-value
23.2769
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.368
Statistical Significance
0.0909
Supporting Reference Compounds
793
E-value
707.883
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.4
Statistical Significance
0.0671
Supporting Reference Compounds
472
E-value
522.057
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.4
Statistical Significance
0.0519
Supporting Reference Compounds
332
E-value
403.726
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.4
Statistical Significance
0.062
Supporting Reference Compounds
407
E-value
483.054
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.373
Statistical Significance
0.0637
Supporting Reference Compounds
315
E-value
496.055
Luciferin 4-monooxygenase structureClick to view 3D structureLuciferin 4-monooxygenaseP08659Photinus pyralisPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.34
Statistical Significance
0.024
Supporting Reference Compounds
114
E-value
186.682
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.4
Statistical Significance
0.0688
Supporting Reference Compounds
372
E-value
535.291
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.4
Statistical Significance
0.0312
Supporting Reference Compounds
172
E-value
242.967
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.4
Statistical Significance
0.0238
Supporting Reference Compounds
151
E-value
185.437
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.4
Statistical Significance
0.029
Supporting Reference Compounds
193
E-value
225.529
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.4
Statistical Significance
0.0308
Supporting Reference Compounds
157
E-value
240.165
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.4
Statistical Significance
0.0425
Supporting Reference Compounds
165
E-value
330.781
Microtubule-associated protein tau structureClick to view 3D structureMicrotubule-associated protein tauP10636HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.423
Statistical Significance
0.0044
Supporting Reference Compounds
26
E-value
34.1758
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.4
Statistical Significance
0.0198
Supporting Reference Compounds
78
E-value
154.453
Click to view 3D structureAmine oxidase [flavin-containing] AQ6Q2J0Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.254 Low confidence
Statistical Significance
0.0047
Supporting Reference Compounds
1
E-value
36.667
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.28 Low confidence
Statistical Significance
0.5808
Supporting Reference Compounds
1498
E-value
4521.48
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.281 Low confidence
Statistical Significance
0.3757
Supporting Reference Compounds
906
E-value
2924.48
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.262 Low confidence
Statistical Significance
0.5964
Supporting Reference Compounds
1538
E-value
4642.62
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoformO00329HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.333
Statistical Significance
0.2036
Supporting Reference Compounds
459
E-value
1584.85
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available