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

C7H5N3O2S — CID 84720418

IUPAC6-amino-1,2,3-benzothiadiazole-5-carboxylic acid
SMILESNc1cc2snnc2cc1C(=O)O
InChIInChI=1S/C7H5N3O2S/c8-4-2-6-5(9-10-13-6)1-3(4)7(11)12/h1-2H,8H2,(H,11,12)
InChIKeyZUYUILSIOMKMMU-UHFFFAOYSA-N
MW195.20 g/mol
LogP0.97
Rot. Bonds1

About 6-amino-1,2,3-benzothiadiazole-5-carboxylic acid

6-amino-1,2,3-benzothiadiazole-5-carboxylic acid (PubChem CID 84720418) has the molecular formula C7H5N3O2S and a molecular weight of 195.20 g/mol. Its IUPAC name is 6-amino-1,2,3-benzothiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name6-amino-1,2,3-benzothiadiazole-5-carboxylic acid
PubChem CID84720418
Molecular FormulaC7H5N3O2S
Molecular Weight195.20 g/mol
Exact Mass195.01
IUPAC Name6-amino-1,2,3-benzothiadiazole-5-carboxylic acid
SMILESNc1cc2snnc2cc1C(=O)O
InChIInChI=1S/C7H5N3O2S/c8-4-2-6-5(9-10-13-6)1-3(4)7(11)12/h1-2H,8H2,(H,11,12)
InChIKeyZUYUILSIOMKMMU-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-1,2,3-benzothiadiazole-5-carboxylic acid
CID 84665938
3,7-diaminodibenzothiophene-2,8-dicarboxylic acid
CID 19359022
5-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]-1,2,3-benzothiadiazole-6-carboxylic acid
CID 130438596
2-amino-4,5-diiodobenzoic acid
CID 20534143
2-amino-5-bromo-4-fluorobenzoic acid;hydrochloride
CID 146196960
phenazine-2,3,7,8-tetracarboxylic acid
CID 22152551
2,1,3-benzothiadiazole-5,6-dicarboxylic acid
CID 66611827
5-amino-3-methyl-2H-indazole-6-carboxylic acid
CID 84719636
2-amino-4-fluoro-5-sulfanylbenzoic acid
CID 70115569
2-amino-5-bromo-4-fluorobenzamide;2-amino-5-bromo-4-fluorobenzoic acid
CID 158167463
2-amino-4,5-bis(trideuteriomethoxy)benzoic acid
CID 59662843
2-aminobenzoic acid;carbamic acid;hydrochloride
CID 67293810

Frequently Asked Questions

What is the IUPAC name of 6-amino-1,2,3-benzothiadiazole-5-carboxylic acid?
The IUPAC name of 6-amino-1,2,3-benzothiadiazole-5-carboxylic acid (CID 84720418) is 6-amino-1,2,3-benzothiadiazole-5-carboxylic acid.
What is the SMILES notation for 6-amino-1,2,3-benzothiadiazole-5-carboxylic acid?
The canonical SMILES for 6-amino-1,2,3-benzothiadiazole-5-carboxylic acid is Nc1cc2snnc2cc1C(=O)O.
What is the InChIKey of 6-amino-1,2,3-benzothiadiazole-5-carboxylic acid?
The InChIKey is ZUYUILSIOMKMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2S/c8-4-2-6-5(9-10-13-6)1-3(4)7(11)12/h1-2H,8H2,(H,11,12).
What are the key properties of 6-amino-1,2,3-benzothiadiazole-5-carboxylic acid?
6-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 6-amino-1,2,3-benzothiadiazole-5-carboxylic acid is sourced from PubChem (CID 84720418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).