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

C7H5N3O2S — CID 84665938

IUPAC7-amino-1,2,3-benzothiadiazole-5-carboxylic acid
SMILESNc1cc(C(=O)O)cc2nnsc12
InChIInChI=1S/C7H5N3O2S/c8-4-1-3(7(11)12)2-5-6(4)13-10-9-5/h1-2H,8H2,(H,11,12)
InChIKeyUVNUDKHKTIOAOB-UHFFFAOYSA-N
MW195.20 g/mol
LogP0.97
Rot. Bonds1

About 7-amino-1,2,3-benzothiadiazole-5-carboxylic acid

7-amino-1,2,3-benzothiadiazole-5-carboxylic acid (PubChem CID 84665938) has the molecular formula C7H5N3O2S and a molecular weight of 195.20 g/mol. Its IUPAC name is 7-amino-1,2,3-benzothiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name7-amino-1,2,3-benzothiadiazole-5-carboxylic acid
PubChem CID84665938
Molecular FormulaC7H5N3O2S
Molecular Weight195.20 g/mol
Exact Mass195.01
IUPAC Name7-amino-1,2,3-benzothiadiazole-5-carboxylic acid
SMILESNc1cc(C(=O)O)cc2nnsc12
InChIInChI=1S/C7H5N3O2S/c8-4-1-3(7(11)12)2-5-6(4)13-10-9-5/h1-2H,8H2,(H,11,12)
InChIKeyUVNUDKHKTIOAOB-UHFFFAOYSA-N
XLogP0.97
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-amino-1,3-benzothiazole-5-carboxylic acid
CID 84665320
6-amino-1,2,3-benzothiadiazole-5-carboxylic acid
CID 84720418
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
3,5-diaminobenzoic acid;hydrochloride
CID 43835047
3-amino-4,5-dichlorobenzoic acid;hydrochloride
CID 91812481
3-amino-4-hydroxybenzoic acid
CID 161134080
3,5-diamino-4-(2H-tetrazol-5-yl)benzoic acid
CID 121474244
5,6-diaminopyridine-3-carboxylic acid
CID 22476298
5-aminobenzene-1,3-dicarboxylic acid;zinc
CID 174938502
4-ethyl-1,2,3-benzothiadiazole-6-carboxylic acid
CID 123415120
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102

Frequently Asked Questions

What is the IUPAC name of 7-amino-1,2,3-benzothiadiazole-5-carboxylic acid?
The IUPAC name of 7-amino-1,2,3-benzothiadiazole-5-carboxylic acid (CID 84665938) is 7-amino-1,2,3-benzothiadiazole-5-carboxylic acid.
What is the SMILES notation for 7-amino-1,2,3-benzothiadiazole-5-carboxylic acid?
The canonical SMILES for 7-amino-1,2,3-benzothiadiazole-5-carboxylic acid is Nc1cc(C(=O)O)cc2nnsc12.
What is the InChIKey of 7-amino-1,2,3-benzothiadiazole-5-carboxylic acid?
The InChIKey is UVNUDKHKTIOAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2S/c8-4-1-3(7(11)12)2-5-6(4)13-10-9-5/h1-2H,8H2,(H,11,12).
What are the key properties of 7-amino-1,2,3-benzothiadiazole-5-carboxylic acid?
7-amino-1,2,3-benzothiadiazole-5-carboxylic acid has a molecular weight of 195.20 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1,2,3-benzothiadiazole-5-carboxylic acid is sourced from PubChem (CID 84665938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).