7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C8H8FN3O2S — CID 135507769

IUPAC7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESC/N=C1\Nc2ccc(F)cc2S(=O)(=O)N1
InChIInChI=1S/C8H8FN3O2S/c1-10-8-11-6-3-2-5(9)4-7(6)15(13,14)12-8/h2-4H,1H3,(H2,10,11,12)
InChIKeyPJHFBLBJDHHHNR-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.52
Rot. Bonds

About 7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135507769) has the molecular formula C8H8FN3O2S and a molecular weight of 229.24 g/mol. Its IUPAC name is 7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135507769
Molecular FormulaC8H8FN3O2S
Molecular Weight229.24 g/mol
Exact Mass229.03
IUPAC Name7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESC/N=C1\Nc2ccc(F)cc2S(=O)(=O)N1
InChIInChI=1S/C8H8FN3O2S/c1-10-8-11-6-3-2-5(9)4-7(6)15(13,14)12-8/h2-4H,1H3,(H2,10,11,12)
InChIKeyPJHFBLBJDHHHNR-UHFFFAOYSA-N
XLogP0.52
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135507769) is 7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is C/N=C1\Nc2ccc(F)cc2S(=O)(=O)N1.
What is the InChIKey of 7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is PJHFBLBJDHHHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN3O2S/c1-10-8-11-6-3-2-5(9)4-7(6)15(13,14)12-8/h2-4H,1H3,(H2,10,11,12).
What are the key properties of 7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 229.24 g/mol, XLogP of 0.52, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135507769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).