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

C11H8ClFN2OS — CID 168689970

IUPAC4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1nc2cc(F)ccc2s1
InChIInChI=1S/C11H8ClFN2OS/c12-6-3-10(16)15(5-6)11-14-8-4-7(13)1-2-9(8)17-11/h1-2,4,6H,3,5H2
InChIKeyLDZNPLRPMBEDNF-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.78
Rot. Bonds1

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

4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one (PubChem CID 168689970) has the molecular formula C11H8ClFN2OS and a molecular weight of 270.72 g/mol. Its IUPAC name is 4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
PubChem CID168689970
Molecular FormulaC11H8ClFN2OS
Molecular Weight270.72 g/mol
Exact Mass270.00
IUPAC Name4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1nc2cc(F)ccc2s1
InChIInChI=1S/C11H8ClFN2OS/c12-6-3-10(16)15(5-6)11-14-8-4-7(13)1-2-9(8)17-11/h1-2,4,6H,3,5H2
InChIKeyLDZNPLRPMBEDNF-UHFFFAOYSA-N
XLogP2.78
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one
CID 168689967
1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716236
4-ethenyl-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168686641
4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168688065
1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506318
1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716233
[1-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674541
1-(5-chloro-1,3-benzothiazol-2-yl)-4-ethenylpyrrolidin-2-one
CID 168686640
1-(5-chloro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672323
4-chloro-1-(2,4-difluorophenyl)pyrrolidin-2-one
CID 168689348
4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168699556
(2R,6R)-4-(5-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid
CID 170154807

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one (CID 168689970) is 4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one is O=C1CC(Cl)CN1c1nc2cc(F)ccc2s1.
What is the InChIKey of 4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The InChIKey is LDZNPLRPMBEDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2OS/c12-6-3-10(16)15(5-6)11-14-8-4-7(13)1-2-9(8)17-11/h1-2,4,6H,3,5H2.
What are the key properties of 4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one has a molecular weight of 270.72 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168689970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).