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

C9H10FN3O2S — CID 135453859

IUPACN-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC/N=C1\Nc2ccc(F)cc2S(=O)(=O)N1
InChIInChI=1S/C9H10FN3O2S/c1-2-11-9-12-7-4-3-6(10)5-8(7)16(14,15)13-9/h3-5H,2H2,1H3,(H2,11,12,13)
InChIKeyDVSNVHUODBAGDK-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.91
Rot. Bonds1

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

N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135453859) has the molecular formula C9H10FN3O2S and a molecular weight of 243.26 g/mol. Its IUPAC name is N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound NameN-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135453859
Molecular FormulaC9H10FN3O2S
Molecular Weight243.26 g/mol
Exact Mass243.05
IUPAC NameN-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC/N=C1\Nc2ccc(F)cc2S(=O)(=O)N1
InChIInChI=1S/C9H10FN3O2S/c1-2-11-9-12-7-4-3-6(10)5-8(7)16(14,15)13-9/h3-5H,2H2,1H3,(H2,11,12,13)
InChIKeyDVSNVHUODBAGDK-UHFFFAOYSA-N
XLogP0.91
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135453859) is N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is CC/N=C1\Nc2ccc(F)cc2S(=O)(=O)N1.
What is the InChIKey of N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is DVSNVHUODBAGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3O2S/c1-2-11-9-12-7-4-3-6(10)5-8(7)16(14,15)13-9/h3-5H,2H2,1H3,(H2,11,12,13).
What are the key properties of N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 243.26 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135453859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).