3-[[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C20H16N2O6S — CID 22370246

IUPAC3-[[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1Cc1ccc(OCCON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H16N2O6S/c23-17-12-29-20(26)21(17)11-13-5-7-14(8-6-13)27-9-10-28-22-18(24)15-3-1-2-4-16(15)19(22)25/h1-8H,9-12H2
InChIKeyNPOCQXMBZVTTSG-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.49
Rot. Bonds7

About 3-[[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

3-[[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 22370246) has the molecular formula C20H16N2O6S and a molecular weight of 412.42 g/mol. Its IUPAC name is 3-[[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID22370246
Molecular FormulaC20H16N2O6S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Name3-[[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1Cc1ccc(OCCON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H16N2O6S/c23-17-12-29-20(26)21(17)11-13-5-7-14(8-6-13)27-9-10-28-22-18(24)15-3-1-2-4-16(15)19(22)25/h1-8H,9-12H2
InChIKeyNPOCQXMBZVTTSG-UHFFFAOYSA-N
XLogP2.49
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 22370246) is 3-[[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1CSC(=O)N1Cc1ccc(OCCON2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-[[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NPOCQXMBZVTTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6S/c23-17-12-29-20(26)21(17)11-13-5-7-14(8-6-13)27-9-10-28-22-18(24)15-3-1-2-4-16(15)19(22)25/h1-8H,9-12H2.
What are the key properties of 3-[[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
3-[[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 412.42 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 22370246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).