3-(3-oxo-1,2-benzothiazol-2-yl)pyrrolidine-2,5-dione

C11H8N2O3S — CID 56843403

IUPAC3-(3-oxo-1,2-benzothiazol-2-yl)pyrrolidine-2,5-dione
SMILESO=C1CC(n2sc3ccccc3c2=O)C(=O)N1
InChIInChI=1S/C11H8N2O3S/c14-9-5-7(10(15)12-9)13-11(16)6-3-1-2-4-8(6)17-13/h1-4,7H,5H2,(H,12,14,15)
InChIKeyOBWLEJMXKDSQIV-UHFFFAOYSA-N
MW248.26 g/mol
LogP0.65
Rot. Bonds1

About 3-(3-oxo-1,2-benzothiazol-2-yl)pyrrolidine-2,5-dione

3-(3-oxo-1,2-benzothiazol-2-yl)pyrrolidine-2,5-dione (PubChem CID 56843403) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-(3-oxo-1,2-benzothiazol-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3-oxo-1,2-benzothiazol-2-yl)pyrrolidine-2,5-dione
PubChem CID56843403
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name3-(3-oxo-1,2-benzothiazol-2-yl)pyrrolidine-2,5-dione
SMILESO=C1CC(n2sc3ccccc3c2=O)C(=O)N1
InChIInChI=1S/C11H8N2O3S/c14-9-5-7(10(15)12-9)13-11(16)6-3-1-2-4-8(6)17-13/h1-4,7H,5H2,(H,12,14,15)
InChIKeyOBWLEJMXKDSQIV-UHFFFAOYSA-N
XLogP0.65
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 50.65
H-Bond Donors ≤ 51
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 3-(3-oxo-1,2-benzothiazol-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(3-oxo-1,2-benzothiazol-2-yl)pyrrolidine-2,5-dione (CID 56843403) is 3-(3-oxo-1,2-benzothiazol-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3-oxo-1,2-benzothiazol-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(3-oxo-1,2-benzothiazol-2-yl)pyrrolidine-2,5-dione is O=C1CC(n2sc3ccccc3c2=O)C(=O)N1.
What is the InChIKey of 3-(3-oxo-1,2-benzothiazol-2-yl)pyrrolidine-2,5-dione?
The InChIKey is OBWLEJMXKDSQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S/c14-9-5-7(10(15)12-9)13-11(16)6-3-1-2-4-8(6)17-13/h1-4,7H,5H2,(H,12,14,15).
What are the key properties of 3-(3-oxo-1,2-benzothiazol-2-yl)pyrrolidine-2,5-dione?
3-(3-oxo-1,2-benzothiazol-2-yl)pyrrolidine-2,5-dione has a molecular weight of 248.26 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,2-benzothiazol-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 56843403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).