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

C21H19F3N2O5S — CID 10528268

IUPAC[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2,2-trifluoroacetate
SMILESCCc1ccc(C(COc2ccc(CC3SC(=O)NC3=O)cc2)OC(=O)C(F)(F)F)nc1
InChIInChI=1S/C21H19F3N2O5S/c1-2-12-5-8-15(25-10-12)16(31-19(28)21(22,23)24)11-30-14-6-3-13(4-7-14)9-17-18(27)26-20(29)32-17/h3-8,10,16-17H,2,9,11H2,1H3,(H,26,27,29)
InChIKeyCIHSCLPKUBEVFH-UHFFFAOYSA-N
MW468.45 g/mol
LogP3.76
Rot. Bonds8

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

[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2,2-trifluoroacetate (PubChem CID 10528268) has the molecular formula C21H19F3N2O5S and a molecular weight of 468.45 g/mol. Its IUPAC name is [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2,2-trifluoroacetate
PubChem CID10528268
Molecular FormulaC21H19F3N2O5S
Molecular Weight468.45 g/mol
Exact Mass468.10
IUPAC Name[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2,2-trifluoroacetate
SMILESCCc1ccc(C(COc2ccc(CC3SC(=O)NC3=O)cc2)OC(=O)C(F)(F)F)nc1
InChIInChI=1S/C21H19F3N2O5S/c1-2-12-5-8-15(25-10-12)16(31-19(28)21(22,23)24)11-30-14-6-3-13(4-7-14)9-17-18(27)26-20(29)32-17/h3-8,10,16-17H,2,9,11H2,1H3,(H,26,27,29)
InChIKeyCIHSCLPKUBEVFH-UHFFFAOYSA-N
XLogP3.76
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
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Carboxy Pioglitazone (M-V)
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Deuteropioglitazone, (5R)-
CID 49835993
(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 40466907
5-[[4-[2-[(E)-1-(6-phenyl-3-pyridinyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 9981757
5-[[4-[2-[(E)-1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 18316599

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2,2-trifluoroacetate (CID 10528268) is [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2,2-trifluoroacetate is CCc1ccc(C(COc2ccc(CC3SC(=O)NC3=O)cc2)OC(=O)C(F)(F)F)nc1.
What is the InChIKey of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2,2-trifluoroacetate?
The InChIKey is CIHSCLPKUBEVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O5S/c1-2-12-5-8-15(25-10-12)16(31-19(28)21(22,23)24)11-30-14-6-3-13(4-7-14)9-17-18(27)26-20(29)32-17/h3-8,10,16-17H,2,9,11H2,1H3,(H,26,27,29).
What are the key properties of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2,2-trifluoroacetate?
[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2,2-trifluoroacetate has a molecular weight of 468.45 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 10528268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).