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

C26H24N2O5S — CID 23325413

IUPAC[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate
SMILESCCc1ccc(C(COc2ccc(CC3NC(=O)SC3=O)cc2)OC(=O)c2ccccc2)nc1
InChIInChI=1S/C26H24N2O5S/c1-2-17-10-13-21(27-15-17)23(33-24(29)19-6-4-3-5-7-19)16-32-20-11-8-18(9-12-20)14-22-25(30)34-26(31)28-22/h3-13,15,22-23H,2,14,16H2,1H3,(H,28,31)
InChIKeyVZNHPUPHJBWEIA-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.52
Rot. Bonds9

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

[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate (PubChem CID 23325413) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate.

Molecular Properties

Compound Name[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate
PubChem CID23325413
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate
SMILESCCc1ccc(C(COc2ccc(CC3NC(=O)SC3=O)cc2)OC(=O)c2ccccc2)nc1
InChIInChI=1S/C26H24N2O5S/c1-2-17-10-13-21(27-15-17)23(33-24(29)19-6-4-3-5-7-19)16-32-20-11-8-18(9-12-20)14-22-25(30)34-26(31)28-22/h3-13,15,22-23H,2,14,16H2,1H3,(H,28,31)
InChIKeyVZNHPUPHJBWEIA-UHFFFAOYSA-N
XLogP4.52
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.52
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] benzoate?
The IUPAC name of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate (CID 23325413) is [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate.
What is the SMILES notation for [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate?
The canonical SMILES for [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate is CCc1ccc(C(COc2ccc(CC3NC(=O)SC3=O)cc2)OC(=O)c2ccccc2)nc1.
What is the InChIKey of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate?
The InChIKey is VZNHPUPHJBWEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-2-17-10-13-21(27-15-17)23(33-24(29)19-6-4-3-5-7-19)16-32-20-11-8-18(9-12-20)14-22-25(30)34-26(31)28-22/h3-13,15,22-23H,2,14,16H2,1H3,(H,28,31).
What are the key properties of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate?
[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate has a molecular weight of 476.55 g/mol, XLogP of 4.52, 9 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] benzoate is sourced from PubChem (CID 23325413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).