4-amino-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one

C11H9F2N3OS — CID 168701292

IUPAC4-amino-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESNC1CC(=O)N(c2nc3c(F)cc(F)cc3s2)C1
InChIInChI=1S/C11H9F2N3OS/c12-5-1-7(13)10-8(2-5)18-11(15-10)16-4-6(14)3-9(16)17/h1-2,6H,3-4,14H2
InChIKeyIPSNLCCOIJIJLQ-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.64
Rot. Bonds1

About 4-amino-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one

4-amino-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one (PubChem CID 168701292) has the molecular formula C11H9F2N3OS and a molecular weight of 269.28 g/mol. Its IUPAC name is 4-amino-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-amino-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
PubChem CID168701292
Molecular FormulaC11H9F2N3OS
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Name4-amino-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESNC1CC(=O)N(c2nc3c(F)cc(F)cc3s2)C1
InChIInChI=1S/C11H9F2N3OS/c12-5-1-7(13)10-8(2-5)18-11(15-10)16-4-6(14)3-9(16)17/h1-2,6H,3-4,14H2
InChIKeyIPSNLCCOIJIJLQ-UHFFFAOYSA-N
XLogP1.64
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(bromomethyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168506315
[1-(4-bromo-6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682885
4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168699556
1-(4-fluoro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672319
[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 71800395
2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 16941739
[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] quinoxaline-2-carboxylate
CID 71800400
4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168689970
4-amino-1-(3,4-difluorophenyl)pyrrolidin-2-one
CID 43521146
4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941619
[1-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674541
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714383

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-amino-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one (CID 168701292) is 4-amino-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-amino-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-amino-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one is NC1CC(=O)N(c2nc3c(F)cc(F)cc3s2)C1.
What is the InChIKey of 4-amino-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The InChIKey is IPSNLCCOIJIJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3OS/c12-5-1-7(13)10-8(2-5)18-11(15-10)16-4-6(14)3-9(16)17/h1-2,6H,3-4,14H2.
What are the key properties of 4-amino-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
4-amino-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one has a molecular weight of 269.28 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168701292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).