6-fluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one

C8H7FN2O2S — CID 129217583

IUPAC6-fluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one
SMILESCOc1c(F)ccc2c1NC(=O)NS2
InChIInChI=1S/C8H7FN2O2S/c1-13-7-4(9)2-3-5-6(7)10-8(12)11-14-5/h2-3H,1H3,(H2,10,11,12)
InChIKeyCOTANRMWAWMAKZ-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.98
Rot. Bonds1

About 6-fluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one

6-fluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one (PubChem CID 129217583) has the molecular formula C8H7FN2O2S and a molecular weight of 214.22 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name6-fluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one
PubChem CID129217583
Molecular FormulaC8H7FN2O2S
Molecular Weight214.22 g/mol
Exact Mass214.02
IUPAC Name6-fluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one
SMILESCOc1c(F)ccc2c1NC(=O)NS2
InChIInChI=1S/C8H7FN2O2S/c1-13-7-4(9)2-3-5-6(7)10-8(12)11-14-5/h2-3H,1H3,(H2,10,11,12)
InChIKeyCOTANRMWAWMAKZ-UHFFFAOYSA-N
XLogP1.98
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one?
The IUPAC name of 6-fluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one (CID 129217583) is 6-fluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 6-fluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one?
The canonical SMILES for 6-fluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one is COc1c(F)ccc2c1NC(=O)NS2.
What is the InChIKey of 6-fluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one?
The InChIKey is COTANRMWAWMAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2O2S/c1-13-7-4(9)2-3-5-6(7)10-8(12)11-14-5/h2-3H,1H3,(H2,10,11,12).
What are the key properties of 6-fluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one?
6-fluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one has a molecular weight of 214.22 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 129217583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).