[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate

C12H11NO4S — CID 6976399

IUPAC[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C[C@@H]2SC(=O)NC2=O)cc1
InChIInChI=1S/C12H11NO4S/c1-7(14)17-9-4-2-8(3-5-9)6-10-11(15)13-12(16)18-10/h2-5,10H,6H2,1H3,(H,13,15,16)/t10-/m0/s1
InChIKeyZIKUTZAEHMKJOI-JTQLQIEISA-N
MW265.29 g/mol
LogP1.51
Rot. Bonds3

About [4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate

[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate (PubChem CID 6976399) has the molecular formula C12H11NO4S and a molecular weight of 265.29 g/mol. Its IUPAC name is [4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate
PubChem CID6976399
Molecular FormulaC12H11NO4S
Molecular Weight265.29 g/mol
Exact Mass265.04
IUPAC Name[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C[C@@H]2SC(=O)NC2=O)cc1
InChIInChI=1S/C12H11NO4S/c1-7(14)17-9-4-2-8(3-5-9)6-10-11(15)13-12(16)18-10/h2-5,10H,6H2,1H3,(H,13,15,16)/t10-/m0/s1
InChIKeyZIKUTZAEHMKJOI-JTQLQIEISA-N
XLogP1.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate?
The IUPAC name of [4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate (CID 6976399) is [4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate?
The canonical SMILES for [4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate is CC(=O)Oc1ccc(C[C@@H]2SC(=O)NC2=O)cc1.
What is the InChIKey of [4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate?
The InChIKey is ZIKUTZAEHMKJOI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11NO4S/c1-7(14)17-9-4-2-8(3-5-9)6-10-11(15)13-12(16)18-10/h2-5,10H,6H2,1H3,(H,13,15,16)/t10-/m0/s1.
What are the key properties of [4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate?
[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate has a molecular weight of 265.29 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate is sourced from PubChem (CID 6976399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).