2-[1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

C21H20N2O4S — CID 122331424

IUPAC2-[1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCOc1ccc(C2SCCN2C(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H20N2O4S/c1-13(23-19(25)16-5-3-4-6-17(16)20(23)26)18(24)22-11-12-28-21(22)14-7-9-15(27-2)10-8-14/h3-10,13,21H,11-12H2,1-2H3
InChIKeyINTOPRSDBSDIEL-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.95
Rot. Bonds4

About 2-[1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

2-[1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (PubChem CID 122331424) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
PubChem CID122331424
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name2-[1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCOc1ccc(C2SCCN2C(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H20N2O4S/c1-13(23-19(25)16-5-3-4-6-17(16)20(23)26)18(24)22-11-12-28-21(22)14-7-9-15(27-2)10-8-14/h3-10,13,21H,11-12H2,1-2H3
InChIKeyINTOPRSDBSDIEL-UHFFFAOYSA-N
XLogP2.95
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (CID 122331424) is 2-[1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is COc1ccc(C2SCCN2C(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The InChIKey is INTOPRSDBSDIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-13(23-19(25)16-5-3-4-6-17(16)20(23)26)18(24)22-11-12-28-21(22)14-7-9-15(27-2)10-8-14/h3-10,13,21H,11-12H2,1-2H3.
What are the key properties of 2-[1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
2-[1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]isoindole-1,3-dione has a molecular weight of 396.47 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 122331424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).