5-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]furan-3-carboxylic acid

C13H10N2O5S — CID 107342607

IUPAC5-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CN2C=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C13H10N2O5S/c16-13(17)9-5-10(20-7-9)6-15-8-14-21(18,19)12-4-2-1-3-11(12)15/h1-5,7-8H,6H2,(H,16,17)
InChIKeyQBEUALFMYLVQMQ-UHFFFAOYSA-N
MW306.30 g/mol
LogP1.72
Rot. Bonds3

About 5-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]furan-3-carboxylic acid

5-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]furan-3-carboxylic acid (PubChem CID 107342607) has the molecular formula C13H10N2O5S and a molecular weight of 306.30 g/mol. Its IUPAC name is 5-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]furan-3-carboxylic acid
PubChem CID107342607
Molecular FormulaC13H10N2O5S
Molecular Weight306.30 g/mol
Exact Mass306.03
IUPAC Name5-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CN2C=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C13H10N2O5S/c16-13(17)9-5-10(20-7-9)6-15-8-14-21(18,19)12-4-2-1-3-11(12)15/h1-5,7-8H,6H2,(H,16,17)
InChIKeyQBEUALFMYLVQMQ-UHFFFAOYSA-N
XLogP1.72
TPSA100.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]furan-3-carboxylic acid (CID 107342607) is 5-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]furan-3-carboxylic acid is O=C(O)c1coc(CN2C=NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 5-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]furan-3-carboxylic acid?
The InChIKey is QBEUALFMYLVQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5S/c16-13(17)9-5-10(20-7-9)6-15-8-14-21(18,19)12-4-2-1-3-11(12)15/h1-5,7-8H,6H2,(H,16,17).
What are the key properties of 5-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]furan-3-carboxylic acid?
5-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]furan-3-carboxylic acid has a molecular weight of 306.30 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 107342607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).