6,7-difluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one

C8H6F2N2O2S — CID 129217336

IUPAC6,7-difluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one
SMILESCOc1c(F)c(F)cc2c1NC(=O)NS2
InChIInChI=1S/C8H6F2N2O2S/c1-14-7-5(10)3(9)2-4-6(7)11-8(13)12-15-4/h2H,1H3,(H2,11,12,13)
InChIKeyYEUAOOLJROTJJG-UHFFFAOYSA-N
MW232.21 g/mol
LogP2.12
Rot. Bonds1

About 6,7-difluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one

6,7-difluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one (PubChem CID 129217336) has the molecular formula C8H6F2N2O2S and a molecular weight of 232.21 g/mol. Its IUPAC name is 6,7-difluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name6,7-difluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one
PubChem CID129217336
Molecular FormulaC8H6F2N2O2S
Molecular Weight232.21 g/mol
Exact Mass232.01
IUPAC Name6,7-difluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one
SMILESCOc1c(F)c(F)cc2c1NC(=O)NS2
InChIInChI=1S/C8H6F2N2O2S/c1-14-7-5(10)3(9)2-4-6(7)11-8(13)12-15-4/h2H,1H3,(H2,11,12,13)
InChIKeyYEUAOOLJROTJJG-UHFFFAOYSA-N
XLogP2.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 52.12
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 6,7-difluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one?
The IUPAC name of 6,7-difluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one (CID 129217336) is 6,7-difluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 6,7-difluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one?
The canonical SMILES for 6,7-difluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one is COc1c(F)c(F)cc2c1NC(=O)NS2.
What is the InChIKey of 6,7-difluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one?
The InChIKey is YEUAOOLJROTJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2O2S/c1-14-7-5(10)3(9)2-4-6(7)11-8(13)12-15-4/h2H,1H3,(H2,11,12,13).
What are the key properties of 6,7-difluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one?
6,7-difluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one has a molecular weight of 232.21 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-5-methoxy-4H-1,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 129217336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).