3-(1,3-benzothiazol-2-ylamino)-1-ethylpyrrolidine-2,5-dione

C13H13N3O2S — CID 43636502

IUPAC3-(1,3-benzothiazol-2-ylamino)-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(Nc2nc3ccccc3s2)C1=O
InChIInChI=1S/C13H13N3O2S/c1-2-16-11(17)7-9(12(16)18)15-13-14-8-5-3-4-6-10(8)19-13/h3-6,9H,2,7H2,1H3,(H,14,15)
InChIKeyVFUQEUSCFKWGGN-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.86
Rot. Bonds3

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

3-(1,3-benzothiazol-2-ylamino)-1-ethylpyrrolidine-2,5-dione (PubChem CID 43636502) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylamino)-1-ethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylamino)-1-ethylpyrrolidine-2,5-dione
PubChem CID43636502
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name3-(1,3-benzothiazol-2-ylamino)-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(Nc2nc3ccccc3s2)C1=O
InChIInChI=1S/C13H13N3O2S/c1-2-16-11(17)7-9(12(16)18)15-13-14-8-5-3-4-6-10(8)19-13/h3-6,9H,2,7H2,1H3,(H,14,15)
InChIKeyVFUQEUSCFKWGGN-UHFFFAOYSA-N
XLogP1.86
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-ylamino)-1-ethylpyrrolidine-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

N-[(3R)-1-ethylpiperidin-3-yl]-1,3-benzothiazol-2-amine
CID 51983203
N-(3-butan-2-ylcyclobutyl)-1,3-benzothiazol-2-amine
CID 123863996
N-cyclopent-3-en-1-yl-1,3-benzothiazol-2-amine
CID 115695581
N-(1,3-benzothiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17082469
N-(1,3-benzothiazol-2-yl)ethanesulfonamide
CID 1228177
(3R)-3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione
CID 1213341
3-[3-(dimethylamino)anilino]-1-ethylpyrrolidine-2,5-dione
CID 115377431
N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-1,3-benzothiazol-2-amine
CID 133347839
1-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]-3-methylbenzimidazol-2-one
CID 86694233
9-(1,3-benzothiazol-2-ylamino)-5-azaspiro[3.5]nonan-6-one
CID 154756050
N-[(3R,4S)-3-methoxyoxan-4-yl]-1,3-benzothiazol-2-amine
CID 131926651
trans-(1R,2R)-2-N-(1,3-benzothiazol-2-yl)cyclohexane-1,2-diamine
CID 93453955

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylamino)-1-ethylpyrrolidine-2,5-dione?
The IUPAC name of 3-(1,3-benzothiazol-2-ylamino)-1-ethylpyrrolidine-2,5-dione (CID 43636502) is 3-(1,3-benzothiazol-2-ylamino)-1-ethylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylamino)-1-ethylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylamino)-1-ethylpyrrolidine-2,5-dione is CCN1C(=O)CC(Nc2nc3ccccc3s2)C1=O.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylamino)-1-ethylpyrrolidine-2,5-dione?
The InChIKey is VFUQEUSCFKWGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-2-16-11(17)7-9(12(16)18)15-13-14-8-5-3-4-6-10(8)19-13/h3-6,9H,2,7H2,1H3,(H,14,15).
What are the key properties of 3-(1,3-benzothiazol-2-ylamino)-1-ethylpyrrolidine-2,5-dione?
3-(1,3-benzothiazol-2-ylamino)-1-ethylpyrrolidine-2,5-dione has a molecular weight of 275.33 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylamino)-1-ethylpyrrolidine-2,5-dione is sourced from PubChem (CID 43636502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).