5-[3-(4-aminocyclopenten-1-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

C13H14FN3O3S — CID 168901053

IUPAC5-[3-(4-aminocyclopenten-1-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESNC1CC=C(c2ccc(O)c(N3CC(=O)NS3=O)c2F)C1
InChIInChI=1S/C13H14FN3O3S/c14-12-9(7-1-2-8(15)5-7)3-4-10(18)13(12)17-6-11(19)16-21(17)20/h1,3-4,8,18H,2,5-6,15H2,(H,16,19)
InChIKeyZBVGDOKIOORELS-UHFFFAOYSA-N
MW311.34 g/mol
LogP0.55
Rot. Bonds2

About 5-[3-(4-aminocyclopenten-1-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[3-(4-aminocyclopenten-1-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168901053) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-[3-(4-aminocyclopenten-1-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[3-(4-aminocyclopenten-1-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID168901053
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name5-[3-(4-aminocyclopenten-1-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESNC1CC=C(c2ccc(O)c(N3CC(=O)NS3=O)c2F)C1
InChIInChI=1S/C13H14FN3O3S/c14-12-9(7-1-2-8(15)5-7)3-4-10(18)13(12)17-6-11(19)16-21(17)20/h1,3-4,8,18H,2,5-6,15H2,(H,16,19)
InChIKeyZBVGDOKIOORELS-UHFFFAOYSA-N
XLogP0.55
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[3-(4-aminocyclopenten-1-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one with MolForge

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Related Compounds

5-[2-fluoro-6-hydroxy-3-(5-oxo-2H-furan-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900981
5-[2-fluoro-6-hydroxy-3-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900552
5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 172608018
5-(3-bromo-2-fluoro-6-hydroxyphenyl)-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900722
5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;ethane
CID 172608017
5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900699
4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde
CID 168900515
tert-butyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate
CID 172607977
1-(2-methylpropanoyloxy)ethyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate
CID 172607935
5-[3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900710
5-[2-fluoro-6-hydroxy-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900881
5-[2-fluoro-6-hydroxy-3-(2-pyrrolidin-3-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;methanamine
CID 176675186

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-aminocyclopenten-1-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[3-(4-aminocyclopenten-1-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168901053) is 5-[3-(4-aminocyclopenten-1-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[3-(4-aminocyclopenten-1-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[3-(4-aminocyclopenten-1-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is NC1CC=C(c2ccc(O)c(N3CC(=O)NS3=O)c2F)C1.
What is the InChIKey of 5-[3-(4-aminocyclopenten-1-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is ZBVGDOKIOORELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c14-12-9(7-1-2-8(15)5-7)3-4-10(18)13(12)17-6-11(19)16-21(17)20/h1,3-4,8,18H,2,5-6,15H2,(H,16,19).
What are the key properties of 5-[3-(4-aminocyclopenten-1-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[3-(4-aminocyclopenten-1-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 311.34 g/mol, XLogP of 0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-aminocyclopenten-1-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168901053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).