5-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyridine-2-carbonitrile

C14H9FN4O4S — CID 168900902

IUPAC5-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)cn1
InChIInChI=1S/C14H9FN4O4S/c15-13-10(8-1-2-9(5-16)17-6-8)3-4-11(20)14(13)19-7-12(21)18-24(19,22)23/h1-4,6,20H,7H2,(H,18,21)
InChIKeyKIMBVPMTHZMYGB-UHFFFAOYSA-N
MW348.32 g/mol
LogP0.65
Rot. Bonds2

About 5-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyridine-2-carbonitrile

5-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyridine-2-carbonitrile (PubChem CID 168900902) has the molecular formula C14H9FN4O4S and a molecular weight of 348.32 g/mol. Its IUPAC name is 5-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyridine-2-carbonitrile
PubChem CID168900902
Molecular FormulaC14H9FN4O4S
Molecular Weight348.32 g/mol
Exact Mass348.03
IUPAC Name5-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)cn1
InChIInChI=1S/C14H9FN4O4S/c15-13-10(8-1-2-9(5-16)17-6-8)3-4-11(20)14(13)19-7-12(21)18-24(19,22)23/h1-4,6,20H,7H2,(H,18,21)
InChIKeyKIMBVPMTHZMYGB-UHFFFAOYSA-N
XLogP0.65
TPSA123.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyridine-2-carbonitrile (CID 168900902) is 5-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyridine-2-carbonitrile is N#Cc1ccc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)cn1.
What is the InChIKey of 5-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyridine-2-carbonitrile?
The InChIKey is KIMBVPMTHZMYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN4O4S/c15-13-10(8-1-2-9(5-16)17-6-8)3-4-11(20)14(13)19-7-12(21)18-24(19,22)23/h1-4,6,20H,7H2,(H,18,21).
What are the key properties of 5-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyridine-2-carbonitrile?
5-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyridine-2-carbonitrile has a molecular weight of 348.32 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 168900902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).