3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione

C21H19FN4O2S — CID 2936391

IUPAC3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C21H19FN4O2S/c22-14-5-7-15(8-6-14)26-19(27)13-17(20(26)28)24-9-11-25(12-10-24)21-23-16-3-1-2-4-18(16)29-21/h1-8,17H,9-13H2
InChIKeyJRLYYSDNZAXLAW-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.89
Rot. Bonds3

About 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione

3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione (PubChem CID 2936391) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
PubChem CID2936391
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Name3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C21H19FN4O2S/c22-14-5-7-15(8-6-14)26-19(27)13-17(20(26)28)24-9-11-25(12-10-24)21-23-16-3-1-2-4-18(16)29-21/h1-8,17H,9-13H2
InChIKeyJRLYYSDNZAXLAW-UHFFFAOYSA-N
XLogP2.89
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)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

(2S)-1-[2-({3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl}amino)acetyl]pyrrolidine-2-carbonitrile
CID 11704578
[(2S,4S)-4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 66559377
8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione
CID 118796698
8-[(3S)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione
CID 118796699
1-[4-(6-Fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 7539142
3-[2-(1,3-Benzothiazol-2-yl)hydrazinyl]-1-phenylpyrrolidine-2,5-dione
CID 2966956
3-[2-(1,3-Benzothiazol-2-yl)hydrazinyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 3847596
1-(4-(Benzo[d]thiazol-2-yl)piperazin-1-yl)-2,2-dimethylpropan-1-one
CID 7136377
3-[4-[1-(2-Benzothiazolyl)-4-piperazinyl]butyl]-4-thiazolidinone
CID 10762097
1-{2-[4-(Benzothiazol-2-ylamino)-cyclohexylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 10861905
(2,6-Difluoro-phenyl)-carbamic acid 3-(4-benzothiazol-2-yl-piperazine-1-yl)-propyl ester
CID 11568206
8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-5H-purine-2,6-dione
CID 123131672

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione (CID 2936391) is 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione is O=C1CC(N2CCN(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The InChIKey is JRLYYSDNZAXLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c22-14-5-7-15(8-6-14)26-19(27)13-17(20(26)28)24-9-11-25(12-10-24)21-23-16-3-1-2-4-18(16)29-21/h1-8,17H,9-13H2.
What are the key properties of 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione has a molecular weight of 410.47 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2936391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).