5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carbonitrile

C9H7FN2O2S — CID 84625027

IUPAC5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carbonitrile
SMILESN#CC1CS(=O)(=O)c2cccc(F)c2N1
InChIInChI=1S/C9H7FN2O2S/c10-7-2-1-3-8-9(7)12-6(4-11)5-15(8,13)14/h1-3,6,12H,5H2
InChIKeyHXVSOPQZUXBBEC-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.92
Rot. Bonds

About 5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carbonitrile

5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carbonitrile (PubChem CID 84625027) has the molecular formula C9H7FN2O2S and a molecular weight of 226.23 g/mol. Its IUPAC name is 5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carbonitrile.

Molecular Properties

Compound Name5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carbonitrile
PubChem CID84625027
Molecular FormulaC9H7FN2O2S
Molecular Weight226.23 g/mol
Exact Mass226.02
IUPAC Name5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carbonitrile
SMILESN#CC1CS(=O)(=O)c2cccc(F)c2N1
InChIInChI=1S/C9H7FN2O2S/c10-7-2-1-3-8-9(7)12-6(4-11)5-15(8,13)14/h1-3,6,12H,5H2
InChIKeyHXVSOPQZUXBBEC-UHFFFAOYSA-N
XLogP0.92
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carbonitrile?
The IUPAC name of 5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carbonitrile (CID 84625027) is 5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carbonitrile.
What is the SMILES notation for 5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carbonitrile?
The canonical SMILES for 5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carbonitrile is N#CC1CS(=O)(=O)c2cccc(F)c2N1.
What is the InChIKey of 5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carbonitrile?
The InChIKey is HXVSOPQZUXBBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O2S/c10-7-2-1-3-8-9(7)12-6(4-11)5-15(8,13)14/h1-3,6,12H,5H2.
What are the key properties of 5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carbonitrile?
5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carbonitrile has a molecular weight of 226.23 g/mol, XLogP of 0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carbonitrile is sourced from PubChem (CID 84625027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).