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

C20H20N2O5S — CID 23325394

IUPAC[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(4-methyl-2-pyridinyl)ethyl] acetate
SMILESCC(=O)OC(COc1ccc(CC2NC(=O)SC2=O)cc1)c1cc(C)ccn1
InChIInChI=1S/C20H20N2O5S/c1-12-7-8-21-16(9-12)18(27-13(2)23)11-26-15-5-3-14(4-6-15)10-17-19(24)28-20(25)22-17/h3-9,17-18H,10-11H2,1-2H3,(H,22,25)
InChIKeyJJDFHOUBSVRJAL-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.97
Rot. Bonds7

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

[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(4-methyl-2-pyridinyl)ethyl] acetate (PubChem CID 23325394) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(4-methyl-2-pyridinyl)ethyl] acetate.

Molecular Properties

Compound Name[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(4-methyl-2-pyridinyl)ethyl] acetate
PubChem CID23325394
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(4-methyl-2-pyridinyl)ethyl] acetate
SMILESCC(=O)OC(COc1ccc(CC2NC(=O)SC2=O)cc1)c1cc(C)ccn1
InChIInChI=1S/C20H20N2O5S/c1-12-7-8-21-16(9-12)18(27-13(2)23)11-26-15-5-3-14(4-6-15)10-17-19(24)28-20(25)22-17/h3-9,17-18H,10-11H2,1-2H3,(H,22,25)
InChIKeyJJDFHOUBSVRJAL-UHFFFAOYSA-N
XLogP2.97
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.97
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-(4-methyl-2-pyridinyl)ethyl] acetate?
The IUPAC name of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(4-methyl-2-pyridinyl)ethyl] acetate (CID 23325394) is [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(4-methyl-2-pyridinyl)ethyl] acetate.
What is the SMILES notation for [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(4-methyl-2-pyridinyl)ethyl] acetate?
The canonical SMILES for [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(4-methyl-2-pyridinyl)ethyl] acetate is CC(=O)OC(COc1ccc(CC2NC(=O)SC2=O)cc1)c1cc(C)ccn1.
What is the InChIKey of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(4-methyl-2-pyridinyl)ethyl] acetate?
The InChIKey is JJDFHOUBSVRJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-12-7-8-21-16(9-12)18(27-13(2)23)11-26-15-5-3-14(4-6-15)10-17-19(24)28-20(25)22-17/h3-9,17-18H,10-11H2,1-2H3,(H,22,25).
What are the key properties of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(4-methyl-2-pyridinyl)ethyl] acetate?
[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(4-methyl-2-pyridinyl)ethyl] acetate has a molecular weight of 400.46 g/mol, XLogP of 2.97, 7 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-(4-methyl-2-pyridinyl)ethyl] acetate is sourced from PubChem (CID 23325394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).