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

C19H18N2O5S — CID 23325388

IUPAC[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] acetate
SMILESCC(=O)OC(COc1ccc(CC2NC(=O)SC2=O)cc1)c1ccccn1
InChIInChI=1S/C19H18N2O5S/c1-12(22)26-17(15-4-2-3-9-20-15)11-25-14-7-5-13(6-8-14)10-16-18(23)27-19(24)21-16/h2-9,16-17H,10-11H2,1H3,(H,21,24)
InChIKeyZVKRWAHGKJPJLJ-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.66
Rot. Bonds7

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

[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] acetate (PubChem CID 23325388) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] acetate.

Molecular Properties

Compound Name[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] acetate
PubChem CID23325388
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] acetate
SMILESCC(=O)OC(COc1ccc(CC2NC(=O)SC2=O)cc1)c1ccccn1
InChIInChI=1S/C19H18N2O5S/c1-12(22)26-17(15-4-2-3-9-20-15)11-25-14-7-5-13(6-8-14)10-16-18(23)27-19(24)21-16/h2-9,16-17H,10-11H2,1H3,(H,21,24)
InChIKeyZVKRWAHGKJPJLJ-UHFFFAOYSA-N
XLogP2.66
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.66
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] acetate?
The IUPAC name of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] acetate (CID 23325388) is [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] acetate.
What is the SMILES notation for [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] acetate?
The canonical SMILES for [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] acetate is CC(=O)OC(COc1ccc(CC2NC(=O)SC2=O)cc1)c1ccccn1.
What is the InChIKey of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] acetate?
The InChIKey is ZVKRWAHGKJPJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-12(22)26-17(15-4-2-3-9-20-15)11-25-14-7-5-13(6-8-14)10-16-18(23)27-19(24)21-16/h2-9,16-17H,10-11H2,1H3,(H,21,24).
What are the key properties of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] acetate?
[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] acetate has a molecular weight of 386.43 g/mol, XLogP of 2.66, 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-pyridin-2-ylethyl] acetate is sourced from PubChem (CID 23325388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).