7-fluoro-4H-1,2,4-benzothiadiazin-3-one

C7H5FN2OS — CID 57217365

IUPAC7-fluoro-4H-1,2,4-benzothiadiazin-3-one
SMILESO=C1NSc2cc(F)ccc2N1
InChIInChI=1S/C7H5FN2OS/c8-4-1-2-5-6(3-4)12-10-7(11)9-5/h1-3H,(H2,9,10,11)
InChIKeyKGPPADGCYPHGCE-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.97
Rot. Bonds

About 7-fluoro-4H-1,2,4-benzothiadiazin-3-one

7-fluoro-4H-1,2,4-benzothiadiazin-3-one (PubChem CID 57217365) has the molecular formula C7H5FN2OS and a molecular weight of 184.19 g/mol. Its IUPAC name is 7-fluoro-4H-1,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name7-fluoro-4H-1,2,4-benzothiadiazin-3-one
PubChem CID57217365
Molecular FormulaC7H5FN2OS
Molecular Weight184.19 g/mol
Exact Mass184.01
IUPAC Name7-fluoro-4H-1,2,4-benzothiadiazin-3-one
SMILESO=C1NSc2cc(F)ccc2N1
InChIInChI=1S/C7H5FN2OS/c8-4-1-2-5-6(3-4)12-10-7(11)9-5/h1-3H,(H2,9,10,11)
InChIKeyKGPPADGCYPHGCE-UHFFFAOYSA-N
XLogP1.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-fluoro-4H-1,2,4-benzothiadiazin-3-one 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 7-fluoro-4H-1,2,4-benzothiadiazin-3-one?
The IUPAC name of 7-fluoro-4H-1,2,4-benzothiadiazin-3-one (CID 57217365) is 7-fluoro-4H-1,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 7-fluoro-4H-1,2,4-benzothiadiazin-3-one?
The canonical SMILES for 7-fluoro-4H-1,2,4-benzothiadiazin-3-one is O=C1NSc2cc(F)ccc2N1.
What is the InChIKey of 7-fluoro-4H-1,2,4-benzothiadiazin-3-one?
The InChIKey is KGPPADGCYPHGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FN2OS/c8-4-1-2-5-6(3-4)12-10-7(11)9-5/h1-3H,(H2,9,10,11).
What are the key properties of 7-fluoro-4H-1,2,4-benzothiadiazin-3-one?
7-fluoro-4H-1,2,4-benzothiadiazin-3-one has a molecular weight of 184.19 g/mol, XLogP of 1.97, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4H-1,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 57217365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).