5-[2-fluoro-6-hydroxy-3-(4-methylthiophen-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C13H11FN2O4S2 — CID 168900993

IUPAC5-[2-fluoro-6-hydroxy-3-(4-methylthiophen-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1csc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)c1
InChIInChI=1S/C13H11FN2O4S2/c1-7-4-10(21-6-7)8-2-3-9(17)13(12(8)14)16-5-11(18)15-22(16,19)20/h2-4,6,17H,5H2,1H3,(H,15,18)
InChIKeyDKXRLLBVJLFVNN-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.75
Rot. Bonds2

About 5-[2-fluoro-6-hydroxy-3-(4-methylthiophen-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-3-(4-methylthiophen-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900993) has the molecular formula C13H11FN2O4S2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-(4-methylthiophen-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-3-(4-methylthiophen-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900993
Molecular FormulaC13H11FN2O4S2
Molecular Weight342.37 g/mol
Exact Mass342.01
IUPAC Name5-[2-fluoro-6-hydroxy-3-(4-methylthiophen-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1csc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)c1
InChIInChI=1S/C13H11FN2O4S2/c1-7-4-10(21-6-7)8-2-3-9(17)13(12(8)14)16-5-11(18)15-22(16,19)20/h2-4,6,17H,5H2,1H3,(H,15,18)
InChIKeyDKXRLLBVJLFVNN-UHFFFAOYSA-N
XLogP1.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-fluoro-6-hydroxy-3-(4-methylthiophen-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Related Compounds

5-[2-fluoro-6-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900634
5-[2-fluoro-6-hydroxy-3-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901110
5-[2-fluoro-6-hydroxy-3-(3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900958
5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901131
5-[2-fluoro-6-hydroxy-3-[(5S)-5-(2-methylcyclopropyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 172608168
2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]-2-methylpropanenitrile
CID 168900978
5-[3-[3-(3,3-difluoroazetidin-1-yl)-1H-pyrazol-5-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901079
5-[3-(1-cyclopentylimidazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900729
5-[2-fluoro-6-hydroxy-3-[1-methyl-5-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901073
2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]cyclopropane-1-carbonitrile
CID 168900880
5-[3-[3-(2,5-dihydrofuran-3-yl)-1H-pyrazol-5-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900754
5-[3-[1-[[1-(dimethylamino)cyclopropyl]methyl]pyrazol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 172535027

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-(4-methylthiophen-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-3-(4-methylthiophen-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168900993) is 5-[2-fluoro-6-hydroxy-3-(4-methylthiophen-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-3-(4-methylthiophen-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-(4-methylthiophen-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cc1csc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)c1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-(4-methylthiophen-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is DKXRLLBVJLFVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4S2/c1-7-4-10(21-6-7)8-2-3-9(17)13(12(8)14)16-5-11(18)15-22(16,19)20/h2-4,6,17H,5H2,1H3,(H,15,18).
What are the key properties of 5-[2-fluoro-6-hydroxy-3-(4-methylthiophen-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-(4-methylthiophen-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 342.37 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-3-(4-methylthiophen-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).