4-ethenyl-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one

C13H11FN2OS — CID 168686641

IUPAC4-ethenyl-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2nc3cc(F)ccc3s2)C1
InChIInChI=1S/C13H11FN2OS/c1-2-8-5-12(17)16(7-8)13-15-10-6-9(14)3-4-11(10)18-13/h2-4,6,8H,1,5,7H2
InChIKeyHGTOGYKKWHNXIF-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.97
Rot. Bonds2

About 4-ethenyl-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one

4-ethenyl-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one (PubChem CID 168686641) has the molecular formula C13H11FN2OS and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-ethenyl-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethenyl-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
PubChem CID168686641
Molecular FormulaC13H11FN2OS
Molecular Weight262.31 g/mol
Exact Mass262.06
IUPAC Name4-ethenyl-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2nc3cc(F)ccc3s2)C1
InChIInChI=1S/C13H11FN2OS/c1-2-8-5-12(17)16(7-8)13-15-10-6-9(14)3-4-11(10)18-13/h2-4,6,8H,1,5,7H2
InChIKeyHGTOGYKKWHNXIF-UHFFFAOYSA-N
XLogP2.97
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-1,3-benzothiazol-2-yl)-4-ethenylpyrrolidin-2-one
CID 168686640
4-ethenyl-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168684485
4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168689970
1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716236
1-(2-chloro-4-fluorophenyl)-4-ethenylpyrrolidin-2-one
CID 168686018
1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506318
4-ethenyl-1-[4-(4-fluorophenyl)phenyl]pyrrolidin-2-one
CID 168685874
[1-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674541
1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one
CID 168689967
1-(5-chloro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672323
4-ethenyl-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one
CID 168684306
4-ethenyl-1-(2-ethoxy-4-fluorophenyl)pyrrolidin-2-one
CID 168684186

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-ethenyl-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one (CID 168686641) is 4-ethenyl-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethenyl-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-ethenyl-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one is C=CC1CC(=O)N(c2nc3cc(F)ccc3s2)C1.
What is the InChIKey of 4-ethenyl-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The InChIKey is HGTOGYKKWHNXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2OS/c1-2-8-5-12(17)16(7-8)13-15-10-6-9(14)3-4-11(10)18-13/h2-4,6,8H,1,5,7H2.
What are the key properties of 4-ethenyl-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
4-ethenyl-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one has a molecular weight of 262.31 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168686641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).