5-[[(2r)-2-benzyl-3,4-dihydro-2h-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione (CED0272201)

Record Information

Version

1.0

Creation Date

2026-08-29 20:58:55 UTC

Update Date

2026-08-29 20:58:55 UTC

SynCED ID

CED0272201

Secondary Accession Numbers

CHEM317373

Identification

Common Name

5-[[(2r)-2-benzyl-3,4-dihydro-2h-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione

Class

Small Molecule

Description

5-[[(2r)-2-benzyl-3,4-dihydro-2h-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione is a chemical compound with the formula C20H19NO3S. It has an average molecular weight of 353.40 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₁₉NO₃S

Average Molecular Mass

Not Available

Monoisotopic Mass

353.109 g/mol

CAS Registry Number

109229-58-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C1CC2=C(C=CC(=C2)CC3C(=O)NC(=O)S3)OC1CC4=CC=CC=C4

InChI Identifier

InChI=1S/C20H19NO3S/c22-19-18(25-20(23)21-19)12-14-6-9-17-15(10-14)7-8-16(24-17)11-13-4-2-1-3-5-13/h1-6,9-10,16,18H,7-8,11-12H2,(H,21,22,23)/t16-,18?/m1/s1

InChI Key

MVDXXGIBARMXSA-PYUWXLGESA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1464.0 Log mg/kg [820:2600]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000233	Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.	Personal care & cosmetics	PubChem
CEDs000569	Tobacco 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 products	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.38 Applicability Domain 0.391 Statistical Significance 0.0045 Supporting Reference Compounds 192 E-value 34.8764
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37238	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.373 Applicability Domain 0.391 Statistical Significance 8.50e-04 Supporting Reference Compounds 38 E-value 6.61718
Click to view 3D structure	Mitochondrial pyruvate carrier 2	O95563	Humans	Predicted (SEA)	Prediction Confidence Score 0.372 Applicability Domain 0.382 Statistical Significance 1.40e-04 Supporting Reference Compounds 2 E-value 1.08989
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.346 Applicability Domain 0.391 Statistical Significance 0.0143 Supporting Reference Compounds 315 E-value 111.714
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.338 Applicability Domain 0.391 Statistical Significance 0.0209 Supporting Reference Compounds 472 E-value 162.471
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.331 Applicability Domain 0.391 Statistical Significance 0.0388 Supporting Reference Compounds 861 E-value 301.744
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	Prediction Confidence Score 0.33 Applicability Domain 0.358 Statistical Significance 0.0329 Supporting Reference Compounds 528 E-value 255.813
Click to view 3D structure	CDGSH iron-sulfur domain-containing protein 1	B0K020	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.318 Applicability Domain 0.377 Statistical Significance 1.40e-04 Supporting Reference Compounds 3 E-value 1.08989
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.358 Statistical Significance 0.0727 Supporting Reference Compounds 1103 E-value 566.197
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.358 Statistical Significance 0.0488 Supporting Reference Compounds 541 E-value 380.138
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.358 Statistical Significance 0.0528 Supporting Reference Compounds 524 E-value 411.2
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.377 Statistical Significance 0.0047 Supporting Reference Compounds 104 E-value 36.8227
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.355 Statistical Significance 0.092 Supporting Reference Compounds 953 E-value 716.369
Click to view 3D structure	Sodium/calcium exchanger 1	P32418	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.284 Low confidence Statistical Significance 7.90e-04 Supporting Reference Compounds 1 E-value 6.15009
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.391 Statistical Significance 0.0627 Supporting Reference Compounds 487 E-value 488.348
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.391 Statistical Significance 0.0539 Supporting Reference Compounds 425 E-value 419.919
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.391 Statistical Significance 0.046 Supporting Reference Compounds 373 E-value 357.951
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.391 Statistical Significance 0.0438 Supporting Reference Compounds 340 E-value 340.668
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.391 Statistical Significance 0.037 Supporting Reference Compounds 310 E-value 288.354
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.355 Statistical Significance 0.1025 Supporting Reference Compounds 562 E-value 797.877
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.377 Statistical Significance 0.0288 Supporting Reference Compounds 127 E-value 223.894
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.391 Statistical Significance 0.0525 Supporting Reference Compounds 391 E-value 408.397
Click to view 3D structure	1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial	Q09128	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.306 Statistical Significance 4.60e-04 Supporting Reference Compounds 4 E-value 3.58106
Click to view 3D structure	Amine oxidase [flavin-containing] B	P19643	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.377 Statistical Significance 0.0154 Supporting Reference Compounds 77 E-value 120.121
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.391 Statistical Significance 0.0941 Supporting Reference Compounds 427 E-value 732.639