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

C23H26N2O5S — CID 23325390

IUPAC[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2-methylpropanoate
SMILESCCc1ccc(C(COc2ccc(CC3NC(=O)SC3=O)cc2)OC(=O)C(C)C)nc1
InChIInChI=1S/C23H26N2O5S/c1-4-15-7-10-18(24-12-15)20(30-21(26)14(2)3)13-29-17-8-5-16(6-9-17)11-19-22(27)31-23(28)25-19/h5-10,12,14,19-20H,4,11,13H2,1-3H3,(H,25,28)
InChIKeyQGVLZYSWEPTHEA-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.86
Rot. Bonds9

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

[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2-methylpropanoate (PubChem CID 23325390) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2-methylpropanoate
PubChem CID23325390
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2-methylpropanoate
SMILESCCc1ccc(C(COc2ccc(CC3NC(=O)SC3=O)cc2)OC(=O)C(C)C)nc1
InChIInChI=1S/C23H26N2O5S/c1-4-15-7-10-18(24-12-15)20(30-21(26)14(2)3)13-29-17-8-5-16(6-9-17)11-19-22(27)31-23(28)25-19/h5-10,12,14,19-20H,4,11,13H2,1-3H3,(H,25,28)
InChIKeyQGVLZYSWEPTHEA-UHFFFAOYSA-N
XLogP3.86
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.86
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] 2-methylpropanoate?
The IUPAC name of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2-methylpropanoate (CID 23325390) is [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2-methylpropanoate.
What is the SMILES notation for [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2-methylpropanoate?
The canonical SMILES for [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2-methylpropanoate is CCc1ccc(C(COc2ccc(CC3NC(=O)SC3=O)cc2)OC(=O)C(C)C)nc1.
What is the InChIKey of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2-methylpropanoate?
The InChIKey is QGVLZYSWEPTHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-4-15-7-10-18(24-12-15)20(30-21(26)14(2)3)13-29-17-8-5-16(6-9-17)11-19-22(27)31-23(28)25-19/h5-10,12,14,19-20H,4,11,13H2,1-3H3,(H,25,28).
What are the key properties of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2-methylpropanoate?
[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2-methylpropanoate has a molecular weight of 442.54 g/mol, XLogP of 3.86, 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] 2-methylpropanoate is sourced from PubChem (CID 23325390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).