2,1,3-benzothiadiazole-5,6-dicarboxylic acid

C8H4N2O4S — CID 66611827

IUPAC2,1,3-benzothiadiazole-5,6-dicarboxylic acid
SMILESO=C(O)c1cc2nsnc2cc1C(=O)O
InChIInChI=1S/C8H4N2O4S/c11-7(12)3-1-5-6(10-15-9-5)2-4(3)8(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKeySBEJSLFBMMOXNB-UHFFFAOYSA-N
MW224.20 g/mol
LogP1.09
Rot. Bonds2

About 2,1,3-benzothiadiazole-5,6-dicarboxylic acid

2,1,3-benzothiadiazole-5,6-dicarboxylic acid (PubChem CID 66611827) has the molecular formula C8H4N2O4S and a molecular weight of 224.20 g/mol. Its IUPAC name is 2,1,3-benzothiadiazole-5,6-dicarboxylic acid.

Molecular Properties

Compound Name2,1,3-benzothiadiazole-5,6-dicarboxylic acid
PubChem CID66611827
Molecular FormulaC8H4N2O4S
Molecular Weight224.20 g/mol
Exact Mass223.99
IUPAC Name2,1,3-benzothiadiazole-5,6-dicarboxylic acid
SMILESO=C(O)c1cc2nsnc2cc1C(=O)O
InChIInChI=1S/C8H4N2O4S/c11-7(12)3-1-5-6(10-15-9-5)2-4(3)8(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKeySBEJSLFBMMOXNB-UHFFFAOYSA-N
XLogP1.09
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

phenazine-2,3,7,8-tetracarboxylic acid
CID 22152551
2-(5,6-dicarboxy-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylic acid
CID 122210215
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
benzene-1,2,4,5-tetracarboxylic acid;ethene
CID 69404870
potassium;benzene-1,2,4,5-tetracarboxylic acid;hydride
CID 174674645
4-bromo-2,1,3-benzothiadiazole-7-carboxylic acid
CID 59409543
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
5,6-difluoro-2,1,3-benzothiadiazole
CID 66554157
1,2,5-thiadiazole-3,4-dicarboxylic acid;hydrate
CID 21216192
CID 169051719
CID 169051719
bis(benzene-1,2,4,5-tetracarboxylic acid);4-pyridin-4-ylpyridine
CID 71380958
copper;bis(6-(4,5-dicarboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid)
CID 59303577

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazole-5,6-dicarboxylic acid?
The IUPAC name of 2,1,3-benzothiadiazole-5,6-dicarboxylic acid (CID 66611827) is 2,1,3-benzothiadiazole-5,6-dicarboxylic acid.
What is the SMILES notation for 2,1,3-benzothiadiazole-5,6-dicarboxylic acid?
The canonical SMILES for 2,1,3-benzothiadiazole-5,6-dicarboxylic acid is O=C(O)c1cc2nsnc2cc1C(=O)O.
What is the InChIKey of 2,1,3-benzothiadiazole-5,6-dicarboxylic acid?
The InChIKey is SBEJSLFBMMOXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O4S/c11-7(12)3-1-5-6(10-15-9-5)2-4(3)8(13)14/h1-2H,(H,11,12)(H,13,14).
What are the key properties of 2,1,3-benzothiadiazole-5,6-dicarboxylic acid?
2,1,3-benzothiadiazole-5,6-dicarboxylic acid has a molecular weight of 224.20 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazole-5,6-dicarboxylic acid is sourced from PubChem (CID 66611827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).