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

C20H18ClNO5S — CID 75251449

IUPAC[1-(2-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] acetate
SMILESCC(=O)OC(COc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccc1Cl
InChIInChI=1S/C20H18ClNO5S/c1-12(23)27-17(15-4-2-3-5-16(15)21)11-26-14-8-6-13(7-9-14)10-18-19(24)22-20(25)28-18/h2-9,17-18H,10-11H2,1H3,(H,22,24,25)
InChIKeyIJZOKWQDTNLMCI-UHFFFAOYSA-N
MW419.89 g/mol
LogP3.92
Rot. Bonds7

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

[1-(2-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] acetate (PubChem CID 75251449) has the molecular formula C20H18ClNO5S and a molecular weight of 419.89 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] acetate.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] acetate
PubChem CID75251449
Molecular FormulaC20H18ClNO5S
Molecular Weight419.89 g/mol
Exact Mass419.06
IUPAC Name[1-(2-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] acetate
SMILESCC(=O)OC(COc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccc1Cl
InChIInChI=1S/C20H18ClNO5S/c1-12(23)27-17(15-4-2-3-5-16(15)21)11-26-14-8-6-13(7-9-14)10-18-19(24)22-20(25)28-18/h2-9,17-18H,10-11H2,1H3,(H,22,24,25)
InChIKeyIJZOKWQDTNLMCI-UHFFFAOYSA-N
XLogP3.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] acetate?
The IUPAC name of [1-(2-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] acetate (CID 75251449) is [1-(2-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] acetate.
What is the SMILES notation for [1-(2-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] acetate?
The canonical SMILES for [1-(2-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] acetate is CC(=O)OC(COc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccc1Cl.
What is the InChIKey of [1-(2-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] acetate?
The InChIKey is IJZOKWQDTNLMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO5S/c1-12(23)27-17(15-4-2-3-5-16(15)21)11-26-14-8-6-13(7-9-14)10-18-19(24)22-20(25)28-18/h2-9,17-18H,10-11H2,1H3,(H,22,24,25).
What are the key properties of [1-(2-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] acetate?
[1-(2-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] acetate has a molecular weight of 419.89 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] acetate is sourced from PubChem (CID 75251449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).