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

C10H9FN2O2S — CID 84629652

IUPAC5-fluoro-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
SMILESCC1Nc2c(F)cccc2S(=O)(=O)C1C#N
InChIInChI=1S/C10H9FN2O2S/c1-6-9(5-12)16(14,15)8-4-2-3-7(11)10(8)13-6/h2-4,6,9,13H,1H3
InChIKeyISUWXVPVKUOAAQ-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.31
Rot. Bonds

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

5-fluoro-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile (PubChem CID 84629652) has the molecular formula C10H9FN2O2S and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-fluoro-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name5-fluoro-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
PubChem CID84629652
Molecular FormulaC10H9FN2O2S
Molecular Weight240.26 g/mol
Exact Mass240.04
IUPAC Name5-fluoro-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
SMILESCC1Nc2c(F)cccc2S(=O)(=O)C1C#N
InChIInChI=1S/C10H9FN2O2S/c1-6-9(5-12)16(14,15)8-4-2-3-7(11)10(8)13-6/h2-4,6,9,13H,1H3
InChIKeyISUWXVPVKUOAAQ-UHFFFAOYSA-N
XLogP1.31
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
The IUPAC name of 5-fluoro-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile (CID 84629652) is 5-fluoro-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 5-fluoro-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 5-fluoro-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile is CC1Nc2c(F)cccc2S(=O)(=O)C1C#N.
What is the InChIKey of 5-fluoro-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
The InChIKey is ISUWXVPVKUOAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O2S/c1-6-9(5-12)16(14,15)8-4-2-3-7(11)10(8)13-6/h2-4,6,9,13H,1H3.
What are the key properties of 5-fluoro-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
5-fluoro-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile has a molecular weight of 240.26 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 84629652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).