2-[2-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione

C13H10N2O2S — CID 3921889

IUPAC2-[2-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nccs1
InChIInChI=1S/C13H10N2O2S/c16-12-9-3-1-2-4-10(9)13(17)15(12)7-5-11-14-6-8-18-11/h1-4,6,8H,5,7H2
InChIKeyHJOXWPXGFUFWOK-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.98
Rot. Bonds3

About 2-[2-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione

2-[2-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 3921889) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-[2-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
PubChem CID3921889
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name2-[2-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nccs1
InChIInChI=1S/C13H10N2O2S/c16-12-9-3-1-2-4-10(9)13(17)15(12)7-5-11-14-6-8-18-11/h1-4,6,8H,5,7H2
InChIKeyHJOXWPXGFUFWOK-UHFFFAOYSA-N
XLogP1.98
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione (CID 3921889) is 2-[2-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1nccs1.
What is the InChIKey of 2-[2-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione?
The InChIKey is HJOXWPXGFUFWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c16-12-9-3-1-2-4-10(9)13(17)15(12)7-5-11-14-6-8-18-11/h1-4,6,8H,5,7H2.
What are the key properties of 2-[2-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione?
2-[2-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione has a molecular weight of 258.30 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 3921889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).