2-[(2-amino-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione

C12H9N3O2S — CID 762394

IUPAC2-[(2-amino-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione
SMILESNc1nc(CN2C(=O)c3ccccc3C2=O)cs1
InChIInChI=1S/C12H9N3O2S/c13-12-14-7(6-18-12)5-15-10(16)8-3-1-2-4-9(8)11(15)17/h1-4,6H,5H2,(H2,13,14)
InChIKeyNYPGGDKQGRZEHU-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.52
Rot. Bonds2

About 2-[(2-amino-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione

2-[(2-amino-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione (PubChem CID 762394) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[(2-amino-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2-amino-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione
PubChem CID762394
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name2-[(2-amino-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione
SMILESNc1nc(CN2C(=O)c3ccccc3C2=O)cs1
InChIInChI=1S/C12H9N3O2S/c13-12-14-7(6-18-12)5-15-10(16)8-3-1-2-4-9(8)11(15)17/h1-4,6H,5H2,(H2,13,14)
InChIKeyNYPGGDKQGRZEHU-UHFFFAOYSA-N
XLogP1.52
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2-amino-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2-amino-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione (CID 762394) is 2-[(2-amino-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2-amino-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2-amino-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione is Nc1nc(CN2C(=O)c3ccccc3C2=O)cs1.
What is the InChIKey of 2-[(2-amino-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione?
The InChIKey is NYPGGDKQGRZEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c13-12-14-7(6-18-12)5-15-10(16)8-3-1-2-4-9(8)11(15)17/h1-4,6H,5H2,(H2,13,14).
What are the key properties of 2-[(2-amino-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione?
2-[(2-amino-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione has a molecular weight of 259.29 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 762394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).