5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione

C12H12N2O4S — CID 43197052

IUPAC5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(NC3CCS(=O)(=O)C3)ccc21
InChIInChI=1S/C12H12N2O4S/c15-11-9-2-1-7(5-10(9)12(16)14-11)13-8-3-4-19(17,18)6-8/h1-2,5,8,13H,3-4,6H2,(H,14,15,16)
InChIKeyRHBLQBIQZDCADZ-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.17
Rot. Bonds2

About 5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione

5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione (PubChem CID 43197052) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione
PubChem CID43197052
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(NC3CCS(=O)(=O)C3)ccc21
InChIInChI=1S/C12H12N2O4S/c15-11-9-2-1-7(5-10(9)12(16)14-11)13-8-3-4-19(17,18)6-8/h1-2,5,8,13H,3-4,6H2,(H,14,15,16)
InChIKeyRHBLQBIQZDCADZ-UHFFFAOYSA-N
XLogP0.17
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione with MolForge

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Related Compounds

6-[(1,1-dioxothiolan-3-yl)amino]-1,4-dihydroquinoxaline-2,3-dione
CID 63162940
N-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine
CID 113373403
N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271
N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 7116120
1,1-dioxo-N-(4-pyrrolidin-1-ylphenyl)thiolan-3-amine
CID 55025310
2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 54867399
5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione
CID 79956395
N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine
CID 60708678
2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile
CID 43348079
4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine
CID 55232141
N-(4-methylsulfonylphenyl)-1,1-dioxothiolan-3-amine
CID 24693954
N-(1,1-dioxothiolan-3-yl)dibenzofuran-2-amine
CID 60708524

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione?
The IUPAC name of 5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione (CID 43197052) is 5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione.
What is the SMILES notation for 5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione?
The canonical SMILES for 5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione is O=C1NC(=O)c2cc(NC3CCS(=O)(=O)C3)ccc21.
What is the InChIKey of 5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione?
The InChIKey is RHBLQBIQZDCADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c15-11-9-2-1-7(5-10(9)12(16)14-11)13-8-3-4-19(17,18)6-8/h1-2,5,8,13H,3-4,6H2,(H,14,15,16).
What are the key properties of 5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione?
5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione has a molecular weight of 280.31 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione is sourced from PubChem (CID 43197052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).