1-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

C17H17FN4O3S — CID 7292595

IUPAC1-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
SMILESO=C(CN1C(=O)CCC1=O)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C17H17FN4O3S/c18-11-1-2-12-13(9-11)26-17(19-12)21-7-5-20(6-8-21)16(25)10-22-14(23)3-4-15(22)24/h1-2,9H,3-8,10H2
InChIKeyKAVBLGJQPUTRHZ-UHFFFAOYSA-N
MW376.41 g/mol
LogP1.23
Rot. Bonds3

About 1-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

1-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (PubChem CID 7292595) has the molecular formula C17H17FN4O3S and a molecular weight of 376.41 g/mol. Its IUPAC name is 1-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
PubChem CID7292595
Molecular FormulaC17H17FN4O3S
Molecular Weight376.41 g/mol
Exact Mass376.10
IUPAC Name1-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
SMILESO=C(CN1C(=O)CCC1=O)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C17H17FN4O3S/c18-11-1-2-12-13(9-11)26-17(19-12)21-7-5-20(6-8-21)16(25)10-22-14(23)3-4-15(22)24/h1-2,9H,3-8,10H2
InChIKeyKAVBLGJQPUTRHZ-UHFFFAOYSA-N
XLogP1.23
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.23
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 1-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (CID 7292595) is 1-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is O=C(CN1C(=O)CCC1=O)N1CCN(c2nc3ccc(F)cc3s2)CC1.
What is the InChIKey of 1-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The InChIKey is KAVBLGJQPUTRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3S/c18-11-1-2-12-13(9-11)26-17(19-12)21-7-5-20(6-8-21)16(25)10-22-14(23)3-4-15(22)24/h1-2,9H,3-8,10H2.
What are the key properties of 1-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
1-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione has a molecular weight of 376.41 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7292595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).