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

C8H6N2O3S — CID 118541459

IUPAC5-methoxy-1,2,3-benzothiadiazole-6-carboxylic acid
SMILESCOc1cc2nnsc2cc1C(=O)O
InChIInChI=1S/C8H6N2O3S/c1-13-6-3-5-7(14-10-9-5)2-4(6)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyKQNNYRGALZVNGI-UHFFFAOYSA-N
MW210.21 g/mol
LogP1.40
Rot. Bonds2

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

5-methoxy-1,2,3-benzothiadiazole-6-carboxylic acid (PubChem CID 118541459) has the molecular formula C8H6N2O3S and a molecular weight of 210.21 g/mol. Its IUPAC name is 5-methoxy-1,2,3-benzothiadiazole-6-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-1,2,3-benzothiadiazole-6-carboxylic acid
PubChem CID118541459
Molecular FormulaC8H6N2O3S
Molecular Weight210.21 g/mol
Exact Mass210.01
IUPAC Name5-methoxy-1,2,3-benzothiadiazole-6-carboxylic acid
SMILESCOc1cc2nnsc2cc1C(=O)O
InChIInChI=1S/C8H6N2O3S/c1-13-6-3-5-7(14-10-9-5)2-4(6)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyKQNNYRGALZVNGI-UHFFFAOYSA-N
XLogP1.40
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1,2,3-benzothiadiazole-6-carboxylic acid?
The IUPAC name of 5-methoxy-1,2,3-benzothiadiazole-6-carboxylic acid (CID 118541459) is 5-methoxy-1,2,3-benzothiadiazole-6-carboxylic acid.
What is the SMILES notation for 5-methoxy-1,2,3-benzothiadiazole-6-carboxylic acid?
The canonical SMILES for 5-methoxy-1,2,3-benzothiadiazole-6-carboxylic acid is COc1cc2nnsc2cc1C(=O)O.
What is the InChIKey of 5-methoxy-1,2,3-benzothiadiazole-6-carboxylic acid?
The InChIKey is KQNNYRGALZVNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3S/c1-13-6-3-5-7(14-10-9-5)2-4(6)8(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 5-methoxy-1,2,3-benzothiadiazole-6-carboxylic acid?
5-methoxy-1,2,3-benzothiadiazole-6-carboxylic acid has a molecular weight of 210.21 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,2,3-benzothiadiazole-6-carboxylic acid is sourced from PubChem (CID 118541459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).