[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] propanoate

C20H20N2O5S — CID 23325387

IUPAC[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] propanoate
SMILESCCC(=O)OC(COc1ccc(CC2NC(=O)SC2=O)cc1)c1ccccn1
InChIInChI=1S/C20H20N2O5S/c1-2-18(23)27-17(15-5-3-4-10-21-15)12-26-14-8-6-13(7-9-14)11-16-19(24)28-20(25)22-16/h3-10,16-17H,2,11-12H2,1H3,(H,22,25)
InChIKeyQJMPKKSIFRHJIR-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.05
Rot. Bonds8

About [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] propanoate

[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] propanoate (PubChem CID 23325387) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] propanoate.

Molecular Properties

Compound Name[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] propanoate
PubChem CID23325387
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] propanoate
SMILESCCC(=O)OC(COc1ccc(CC2NC(=O)SC2=O)cc1)c1ccccn1
InChIInChI=1S/C20H20N2O5S/c1-2-18(23)27-17(15-5-3-4-10-21-15)12-26-14-8-6-13(7-9-14)11-16-19(24)28-20(25)22-16/h3-10,16-17H,2,11-12H2,1H3,(H,22,25)
InChIKeyQJMPKKSIFRHJIR-UHFFFAOYSA-N
XLogP3.05
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] propanoate?
The IUPAC name of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] propanoate (CID 23325387) is [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] propanoate.
What is the SMILES notation for [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] propanoate?
The canonical SMILES for [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] propanoate is CCC(=O)OC(COc1ccc(CC2NC(=O)SC2=O)cc1)c1ccccn1.
What is the InChIKey of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] propanoate?
The InChIKey is QJMPKKSIFRHJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-2-18(23)27-17(15-5-3-4-10-21-15)12-26-14-8-6-13(7-9-14)11-16-19(24)28-20(25)22-16/h3-10,16-17H,2,11-12H2,1H3,(H,22,25).
What are the key properties of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] propanoate?
[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] propanoate has a molecular weight of 400.46 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] propanoate is sourced from PubChem (CID 23325387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).