1,2,3-benzothiadiazole-5-carboxylic acid

C7H4N2O2S — CID 2735458

IUPAC1,2,3-benzothiadiazole-5-carboxylic acid
SMILESO=C(O)c1ccc2snnc2c1
InChIInChI=1S/C7H4N2O2S/c10-7(11)4-1-2-6-5(3-4)8-9-12-6/h1-3H,(H,10,11)
InChIKeyOUIALVLMUYKKKS-UHFFFAOYSA-N
MW180.19 g/mol
LogP1.39
Rot. Bonds1

About 1,2,3-benzothiadiazole-5-carboxylic acid

1,2,3-benzothiadiazole-5-carboxylic acid (PubChem CID 2735458) has the molecular formula C7H4N2O2S and a molecular weight of 180.19 g/mol. Its IUPAC name is 1,2,3-benzothiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name1,2,3-benzothiadiazole-5-carboxylic acid
PubChem CID2735458
Molecular FormulaC7H4N2O2S
Molecular Weight180.19 g/mol
Exact Mass180.00
IUPAC Name1,2,3-benzothiadiazole-5-carboxylic acid
SMILESO=C(O)c1ccc2snnc2c1
InChIInChI=1S/C7H4N2O2S/c10-7(11)4-1-2-6-5(3-4)8-9-12-6/h1-3H,(H,10,11)
InChIKeyOUIALVLMUYKKKS-UHFFFAOYSA-N
XLogP1.39
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzothiadiazole-5-carboxylic acid?
The IUPAC name of 1,2,3-benzothiadiazole-5-carboxylic acid (CID 2735458) is 1,2,3-benzothiadiazole-5-carboxylic acid.
What is the SMILES notation for 1,2,3-benzothiadiazole-5-carboxylic acid?
The canonical SMILES for 1,2,3-benzothiadiazole-5-carboxylic acid is O=C(O)c1ccc2snnc2c1.
What is the InChIKey of 1,2,3-benzothiadiazole-5-carboxylic acid?
The InChIKey is OUIALVLMUYKKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2S/c10-7(11)4-1-2-6-5(3-4)8-9-12-6/h1-3H,(H,10,11).
What are the key properties of 1,2,3-benzothiadiazole-5-carboxylic acid?
1,2,3-benzothiadiazole-5-carboxylic acid has a molecular weight of 180.19 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzothiadiazole-5-carboxylic acid is sourced from PubChem (CID 2735458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).