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

C24H20N2O5S — CID 23325392

IUPAC[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] benzoate
SMILESO=C1NC(Cc2ccc(OCC(OC(=O)c3ccccc3)c3ccccn3)cc2)C(=O)S1
InChIInChI=1S/C24H20N2O5S/c27-22(17-6-2-1-3-7-17)31-21(19-8-4-5-13-25-19)15-30-18-11-9-16(10-12-18)14-20-23(28)32-24(29)26-20/h1-13,20-21H,14-15H2,(H,26,29)
InChIKeySOZMKISFQQSFEA-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.95
Rot. Bonds8

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

[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] benzoate (PubChem CID 23325392) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] benzoate.

Molecular Properties

Compound Name[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] benzoate
PubChem CID23325392
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Name[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] benzoate
SMILESO=C1NC(Cc2ccc(OCC(OC(=O)c3ccccc3)c3ccccn3)cc2)C(=O)S1
InChIInChI=1S/C24H20N2O5S/c27-22(17-6-2-1-3-7-17)31-21(19-8-4-5-13-25-19)15-30-18-11-9-16(10-12-18)14-20-23(28)32-24(29)26-20/h1-13,20-21H,14-15H2,(H,26,29)
InChIKeySOZMKISFQQSFEA-UHFFFAOYSA-N
XLogP3.95
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.95
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] benzoate?
The IUPAC name of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] benzoate (CID 23325392) is [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] benzoate.
What is the SMILES notation for [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] benzoate?
The canonical SMILES for [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] benzoate is O=C1NC(Cc2ccc(OCC(OC(=O)c3ccccc3)c3ccccn3)cc2)C(=O)S1.
What is the InChIKey of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] benzoate?
The InChIKey is SOZMKISFQQSFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c27-22(17-6-2-1-3-7-17)31-21(19-8-4-5-13-25-19)15-30-18-11-9-16(10-12-18)14-20-23(28)32-24(29)26-20/h1-13,20-21H,14-15H2,(H,26,29).
What are the key properties of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] benzoate?
[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] benzoate has a molecular weight of 448.50 g/mol, XLogP of 3.95, 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] benzoate is sourced from PubChem (CID 23325392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).