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

C24H28N2O5S — CID 23325389

IUPAC[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] pentanoate
SMILESCCCCC(=O)OC(COc1ccc(CC2NC(=O)SC2=O)cc1)c1ccc(CC)cn1
InChIInChI=1S/C24H28N2O5S/c1-3-5-6-22(27)31-21(19-12-9-16(4-2)14-25-19)15-30-18-10-7-17(8-11-18)13-20-23(28)32-24(29)26-20/h7-12,14,20-21H,3-6,13,15H2,1-2H3,(H,26,29)
InChIKeyUKUNVSGYCRZMPR-UHFFFAOYSA-N
MW456.56 g/mol
LogP4.39
Rot. Bonds11

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

[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] pentanoate (PubChem CID 23325389) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] pentanoate.

Molecular Properties

Compound Name[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] pentanoate
PubChem CID23325389
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] pentanoate
SMILESCCCCC(=O)OC(COc1ccc(CC2NC(=O)SC2=O)cc1)c1ccc(CC)cn1
InChIInChI=1S/C24H28N2O5S/c1-3-5-6-22(27)31-21(19-12-9-16(4-2)14-25-19)15-30-18-10-7-17(8-11-18)13-20-23(28)32-24(29)26-20/h7-12,14,20-21H,3-6,13,15H2,1-2H3,(H,26,29)
InChIKeyUKUNVSGYCRZMPR-UHFFFAOYSA-N
XLogP4.39
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.39
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-(5-ethyl-2-pyridinyl)ethyl] pentanoate?
The IUPAC name of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] pentanoate (CID 23325389) is [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] pentanoate.
What is the SMILES notation for [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] pentanoate?
The canonical SMILES for [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] pentanoate is CCCCC(=O)OC(COc1ccc(CC2NC(=O)SC2=O)cc1)c1ccc(CC)cn1.
What is the InChIKey of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] pentanoate?
The InChIKey is UKUNVSGYCRZMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-3-5-6-22(27)31-21(19-12-9-16(4-2)14-25-19)15-30-18-10-7-17(8-11-18)13-20-23(28)32-24(29)26-20/h7-12,14,20-21H,3-6,13,15H2,1-2H3,(H,26,29).
What are the key properties of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] pentanoate?
[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] pentanoate has a molecular weight of 456.56 g/mol, XLogP of 4.39, 11 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-(5-ethyl-2-pyridinyl)ethyl] pentanoate is sourced from PubChem (CID 23325389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).