5-[2-fluoro-6-hydroxy-3-(2-pyrazin-2-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

C14H9FN4O3S — CID 176675171

IUPAC5-[2-fluoro-6-hydroxy-3-(2-pyrazin-2-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(C#Cc3cnccn3)c2F)S(=O)N1
InChIInChI=1S/C14H9FN4O3S/c15-13-9(1-3-10-7-16-5-6-17-10)2-4-11(20)14(13)19-8-12(21)18-23(19)22/h2,4-7,20H,8H2,(H,18,21)
InChIKeyAPCYHGDPTDVFIN-UHFFFAOYSA-N
MW332.32 g/mol
LogP0.24
Rot. Bonds1

About 5-[2-fluoro-6-hydroxy-3-(2-pyrazin-2-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-3-(2-pyrazin-2-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 176675171) has the molecular formula C14H9FN4O3S and a molecular weight of 332.32 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-(2-pyrazin-2-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-3-(2-pyrazin-2-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID176675171
Molecular FormulaC14H9FN4O3S
Molecular Weight332.32 g/mol
Exact Mass332.04
IUPAC Name5-[2-fluoro-6-hydroxy-3-(2-pyrazin-2-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(C#Cc3cnccn3)c2F)S(=O)N1
InChIInChI=1S/C14H9FN4O3S/c15-13-9(1-3-10-7-16-5-6-17-10)2-4-11(20)14(13)19-8-12(21)18-23(19)22/h2,4-7,20H,8H2,(H,18,21)
InChIKeyAPCYHGDPTDVFIN-UHFFFAOYSA-N
XLogP0.24
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-(2-pyrazin-2-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-3-(2-pyrazin-2-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 176675171) is 5-[2-fluoro-6-hydroxy-3-(2-pyrazin-2-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-3-(2-pyrazin-2-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-(2-pyrazin-2-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)ccc(C#Cc3cnccn3)c2F)S(=O)N1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-(2-pyrazin-2-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is APCYHGDPTDVFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN4O3S/c15-13-9(1-3-10-7-16-5-6-17-10)2-4-11(20)14(13)19-8-12(21)18-23(19)22/h2,4-7,20H,8H2,(H,18,21).
What are the key properties of 5-[2-fluoro-6-hydroxy-3-(2-pyrazin-2-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-(2-pyrazin-2-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 332.32 g/mol, XLogP of 0.24, 1 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-(2-pyrazin-2-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 176675171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).