2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]acetonitrile

C15H11N3O2S — CID 1473484

IUPAC2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]acetonitrile
SMILESN#CCc1ncc(CCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C15H11N3O2S/c16-7-5-13-17-9-10(21-13)6-8-18-14(19)11-3-1-2-4-12(11)15(18)20/h1-4,9H,5-6,8H2
InChIKeyDOBCPUVUVXAZLU-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.05
Rot. Bonds4

About 2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]acetonitrile

2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]acetonitrile (PubChem CID 1473484) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]acetonitrile
PubChem CID1473484
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]acetonitrile
SMILESN#CCc1ncc(CCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C15H11N3O2S/c16-7-5-13-17-9-10(21-13)6-8-18-14(19)11-3-1-2-4-12(11)15(18)20/h1-4,9H,5-6,8H2
InChIKeyDOBCPUVUVXAZLU-UHFFFAOYSA-N
XLogP2.05
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.05
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-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]acetonitrile (CID 1473484) is 2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]acetonitrile is N#CCc1ncc(CCN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of 2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is DOBCPUVUVXAZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c16-7-5-13-17-9-10(21-13)6-8-18-14(19)11-3-1-2-4-12(11)15(18)20/h1-4,9H,5-6,8H2.
What are the key properties of 2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]acetonitrile?
2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 297.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 1473484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).