[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] acetate

C21H22N2O5S — CID 88678137

IUPAC[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] acetate
SMILESCC(=O)OCC(COc1ccc(CC2SC(=O)NC2=O)cc1)c1ncccc1C
InChIInChI=1S/C21H22N2O5S/c1-13-4-3-9-22-19(13)16(11-27-14(2)24)12-28-17-7-5-15(6-8-17)10-18-20(25)23-21(26)29-18/h3-9,16,18H,10-12H2,1-2H3,(H,23,25,26)
InChIKeyFEJLQKAUQRWALK-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.01
Rot. Bonds8

About [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] acetate

[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] acetate (PubChem CID 88678137) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] acetate.

Molecular Properties

Compound Name[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] acetate
PubChem CID88678137
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] acetate
SMILESCC(=O)OCC(COc1ccc(CC2SC(=O)NC2=O)cc1)c1ncccc1C
InChIInChI=1S/C21H22N2O5S/c1-13-4-3-9-22-19(13)16(11-27-14(2)24)12-28-17-7-5-15(6-8-17)10-18-20(25)23-21(26)29-18/h3-9,16,18H,10-12H2,1-2H3,(H,23,25,26)
InChIKeyFEJLQKAUQRWALK-UHFFFAOYSA-N
XLogP3.01
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] acetate?
The IUPAC name of [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] acetate (CID 88678137) is [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] acetate.
What is the SMILES notation for [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] acetate?
The canonical SMILES for [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] acetate is CC(=O)OCC(COc1ccc(CC2SC(=O)NC2=O)cc1)c1ncccc1C.
What is the InChIKey of [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] acetate?
The InChIKey is FEJLQKAUQRWALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-13-4-3-9-22-19(13)16(11-27-14(2)24)12-28-17-7-5-15(6-8-17)10-18-20(25)23-21(26)29-18/h3-9,16,18H,10-12H2,1-2H3,(H,23,25,26).
What are the key properties of [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] acetate?
[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] acetate has a molecular weight of 414.48 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] acetate is sourced from PubChem (CID 88678137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).