2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-1-(furan-2-yl)ethanone

C13H10N2O4S — CID 62023845

IUPAC2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-1-(furan-2-yl)ethanone
SMILESO=C(CN1C=Nc2ccccc2S1(=O)=O)c1ccco1
InChIInChI=1S/C13H10N2O4S/c16-11(12-5-3-7-19-12)8-15-9-14-10-4-1-2-6-13(10)20(15,17)18/h1-7,9H,8H2
InChIKeyZMLRJURDSAXEOA-UHFFFAOYSA-N
MW290.30 g/mol
LogP1.83
Rot. Bonds3

About 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-1-(furan-2-yl)ethanone

2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-1-(furan-2-yl)ethanone (PubChem CID 62023845) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-1-(furan-2-yl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-1-(furan-2-yl)ethanone
PubChem CID62023845
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Name2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-1-(furan-2-yl)ethanone
SMILESO=C(CN1C=Nc2ccccc2S1(=O)=O)c1ccco1
InChIInChI=1S/C13H10N2O4S/c16-11(12-5-3-7-19-12)8-15-9-14-10-4-1-2-6-13(10)20(15,17)18/h1-7,9H,8H2
InChIKeyZMLRJURDSAXEOA-UHFFFAOYSA-N
XLogP1.83
TPSA79.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-1-(furan-2-yl)ethanone?
The IUPAC name of 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-1-(furan-2-yl)ethanone (CID 62023845) is 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-1-(furan-2-yl)ethanone.
What is the SMILES notation for 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-1-(furan-2-yl)ethanone?
The canonical SMILES for 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-1-(furan-2-yl)ethanone is O=C(CN1C=Nc2ccccc2S1(=O)=O)c1ccco1.
What is the InChIKey of 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-1-(furan-2-yl)ethanone?
The InChIKey is ZMLRJURDSAXEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S/c16-11(12-5-3-7-19-12)8-15-9-14-10-4-1-2-6-13(10)20(15,17)18/h1-7,9H,8H2.
What are the key properties of 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-1-(furan-2-yl)ethanone?
2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-1-(furan-2-yl)ethanone has a molecular weight of 290.30 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-1-(furan-2-yl)ethanone is sourced from PubChem (CID 62023845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).