2-[2-(3-benzyl-2-oxo-1,3-thiazolidin-5-yl)ethyl]isoindole-1,3-dione

C20H18N2O3S — CID 102530672

IUPAC2-[2-(3-benzyl-2-oxo-1,3-thiazolidin-5-yl)ethyl]isoindole-1,3-dione
SMILESO=C1SC(CCN2C(=O)c3ccccc3C2=O)CN1Cc1ccccc1
InChIInChI=1S/C20H18N2O3S/c23-18-16-8-4-5-9-17(16)19(24)22(18)11-10-15-13-21(20(25)26-15)12-14-6-2-1-3-7-14/h1-9,15H,10-13H2
InChIKeyPBOMJIUJYMTKIN-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.41
Rot. Bonds5

About 2-[2-(3-benzyl-2-oxo-1,3-thiazolidin-5-yl)ethyl]isoindole-1,3-dione

2-[2-(3-benzyl-2-oxo-1,3-thiazolidin-5-yl)ethyl]isoindole-1,3-dione (PubChem CID 102530672) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-[2-(3-benzyl-2-oxo-1,3-thiazolidin-5-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-benzyl-2-oxo-1,3-thiazolidin-5-yl)ethyl]isoindole-1,3-dione
PubChem CID102530672
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name2-[2-(3-benzyl-2-oxo-1,3-thiazolidin-5-yl)ethyl]isoindole-1,3-dione
SMILESO=C1SC(CCN2C(=O)c3ccccc3C2=O)CN1Cc1ccccc1
InChIInChI=1S/C20H18N2O3S/c23-18-16-8-4-5-9-17(16)19(24)22(18)11-10-15-13-21(20(25)26-15)12-14-6-2-1-3-7-14/h1-9,15H,10-13H2
InChIKeyPBOMJIUJYMTKIN-UHFFFAOYSA-N
XLogP3.41
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-benzyl-4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 67661734
(5S)-3-benzyl-5-propan-2-yl-1,3-thiazolidin-2-one
CID 131860745
2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione
CID 59938130
2-[3-(4-benzyl-2-iodopiperazin-1-yl)propyl]isoindole-1,3-dione
CID 70470546
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
(6S)-4,6-dibenzylthiomorpholin-3-one
CID 101239971
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one
CID 59057333
2-[2-(1-phenylpiperidin-4-yl)ethyl]isoindole-1,3-dione
CID 166451914
CID 171374663
CID 171374663
5-amino-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione
CID 10473914

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-benzyl-2-oxo-1,3-thiazolidin-5-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(3-benzyl-2-oxo-1,3-thiazolidin-5-yl)ethyl]isoindole-1,3-dione (CID 102530672) is 2-[2-(3-benzyl-2-oxo-1,3-thiazolidin-5-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3-benzyl-2-oxo-1,3-thiazolidin-5-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3-benzyl-2-oxo-1,3-thiazolidin-5-yl)ethyl]isoindole-1,3-dione is O=C1SC(CCN2C(=O)c3ccccc3C2=O)CN1Cc1ccccc1.
What is the InChIKey of 2-[2-(3-benzyl-2-oxo-1,3-thiazolidin-5-yl)ethyl]isoindole-1,3-dione?
The InChIKey is PBOMJIUJYMTKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c23-18-16-8-4-5-9-17(16)19(24)22(18)11-10-15-13-21(20(25)26-15)12-14-6-2-1-3-7-14/h1-9,15H,10-13H2.
What are the key properties of 2-[2-(3-benzyl-2-oxo-1,3-thiazolidin-5-yl)ethyl]isoindole-1,3-dione?
2-[2-(3-benzyl-2-oxo-1,3-thiazolidin-5-yl)ethyl]isoindole-1,3-dione has a molecular weight of 366.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-benzyl-2-oxo-1,3-thiazolidin-5-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 102530672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).