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

C8H8N2O2S — CID 91261539

IUPAC5-methoxy-4H-1,2,4-benzothiadiazin-3-one
SMILESCOc1cccc2c1NC(=O)NS2
InChIInChI=1S/C8H8N2O2S/c1-12-5-3-2-4-6-7(5)9-8(11)10-13-6/h2-4H,1H3,(H2,9,10,11)
InChIKeyMEOFRAGUNKLNPG-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.84
Rot. Bonds1

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

5-methoxy-4H-1,2,4-benzothiadiazin-3-one (PubChem CID 91261539) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is 5-methoxy-4H-1,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name5-methoxy-4H-1,2,4-benzothiadiazin-3-one
PubChem CID91261539
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Name5-methoxy-4H-1,2,4-benzothiadiazin-3-one
SMILESCOc1cccc2c1NC(=O)NS2
InChIInChI=1S/C8H8N2O2S/c1-12-5-3-2-4-6-7(5)9-8(11)10-13-6/h2-4H,1H3,(H2,9,10,11)
InChIKeyMEOFRAGUNKLNPG-UHFFFAOYSA-N
XLogP1.84
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.84
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 5-methoxy-4H-1,2,4-benzothiadiazin-3-one?
The IUPAC name of 5-methoxy-4H-1,2,4-benzothiadiazin-3-one (CID 91261539) is 5-methoxy-4H-1,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 5-methoxy-4H-1,2,4-benzothiadiazin-3-one?
The canonical SMILES for 5-methoxy-4H-1,2,4-benzothiadiazin-3-one is COc1cccc2c1NC(=O)NS2.
What is the InChIKey of 5-methoxy-4H-1,2,4-benzothiadiazin-3-one?
The InChIKey is MEOFRAGUNKLNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c1-12-5-3-2-4-6-7(5)9-8(11)10-13-6/h2-4H,1H3,(H2,9,10,11).
What are the key properties of 5-methoxy-4H-1,2,4-benzothiadiazin-3-one?
5-methoxy-4H-1,2,4-benzothiadiazin-3-one has a molecular weight of 196.23 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4H-1,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 91261539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).