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'}

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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).