3-(1,3-benzothiazol-6-ylamino)pyrrolidine-2,5-dione

C11H9N3O2S — CID 107804200

IUPAC3-(1,3-benzothiazol-6-ylamino)pyrrolidine-2,5-dione
SMILESO=C1CC(Nc2ccc3ncsc3c2)C(=O)N1
InChIInChI=1S/C11H9N3O2S/c15-10-4-8(11(16)14-10)13-6-1-2-7-9(3-6)17-5-12-7/h1-3,5,8,13H,4H2,(H,14,15,16)
InChIKeyQEJUYLCQLTYHCI-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.12
Rot. Bonds2

About 3-(1,3-benzothiazol-6-ylamino)pyrrolidine-2,5-dione

3-(1,3-benzothiazol-6-ylamino)pyrrolidine-2,5-dione (PubChem CID 107804200) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-ylamino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-ylamino)pyrrolidine-2,5-dione
PubChem CID107804200
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name3-(1,3-benzothiazol-6-ylamino)pyrrolidine-2,5-dione
SMILESO=C1CC(Nc2ccc3ncsc3c2)C(=O)N1
InChIInChI=1S/C11H9N3O2S/c15-10-4-8(11(16)14-10)13-6-1-2-7-9(3-6)17-5-12-7/h1-3,5,8,13H,4H2,(H,14,15,16)
InChIKeyQEJUYLCQLTYHCI-UHFFFAOYSA-N
XLogP1.12
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-6-ylamino)pyrrolidine-2,5-dione with MolForge

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

Launch Full Analysis

Related Compounds

3-(1,3-benzothiazol-6-ylamino)-1-butan-2-ylpyrrolidine-2,5-dione
CID 107804197
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrrolidine-2,5-dione
CID 43637809
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrrolidine-2,5-dione
CID 43637820
N-(azepan-4-yl)-1,3-benzothiazol-6-amine
CID 107803941
N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1,3-benzothiazol-6-amine
CID 107803892
N-[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-1,3-benzothiazol-6-amine
CID 107803844
N-(4,4-difluorocycloheptyl)-1,3-benzothiazol-6-amine
CID 166263533
N-(5,5-dimethylthian-3-yl)-1,3-benzothiazol-6-amine
CID 114003022
3-[(6-methoxy-3-pyridinyl)amino]pyrrolidine-2,5-dione
CID 43637684
3-(3-chloro-4-methoxyanilino)pyrrolidine-2,5-dione
CID 43637753
N-[2-(trifluoromethyl)cyclohexyl]-1,3-benzothiazol-6-amine
CID 107804070
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-benzothiazol-6-amine
CID 107093956

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-ylamino)pyrrolidine-2,5-dione?
The IUPAC name of 3-(1,3-benzothiazol-6-ylamino)pyrrolidine-2,5-dione (CID 107804200) is 3-(1,3-benzothiazol-6-ylamino)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,3-benzothiazol-6-ylamino)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,3-benzothiazol-6-ylamino)pyrrolidine-2,5-dione is O=C1CC(Nc2ccc3ncsc3c2)C(=O)N1.
What is the InChIKey of 3-(1,3-benzothiazol-6-ylamino)pyrrolidine-2,5-dione?
The InChIKey is QEJUYLCQLTYHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c15-10-4-8(11(16)14-10)13-6-1-2-7-9(3-6)17-5-12-7/h1-3,5,8,13H,4H2,(H,14,15,16).
What are the key properties of 3-(1,3-benzothiazol-6-ylamino)pyrrolidine-2,5-dione?
3-(1,3-benzothiazol-6-ylamino)pyrrolidine-2,5-dione has a molecular weight of 247.28 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-ylamino)pyrrolidine-2,5-dione is sourced from PubChem (CID 107804200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).