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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Related Compounds

CID 17757592
CID 17757592
CID 168900378
CID 168900378
CID 168900521
CID 168900521
CID 168900565
CID 168900565
CID 168900720
CID 168900720
CID 168900871
CID 168900871
CID 168900902
CID 168900902
CID 168900969
CID 168900969
CID 168901028
CID 168901028
CID 169119925
CID 169119925
CID 171755541
CID 171755541
CID 174638461
CID 174638461

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).