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

C7H4N2O2S — CID 602011

IUPAC2,1,3-benzothiadiazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nsnc2c1
InChIInChI=1S/C7H4N2O2S/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11)
InChIKeyYHMXJZVGBCACMT-UHFFFAOYSA-N
MW180.19 g/mol
LogP1.39
Rot. Bonds1

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

2,1,3-benzothiadiazole-5-carboxylic acid (PubChem CID 602011) has the molecular formula C7H4N2O2S and a molecular weight of 180.19 g/mol. Its IUPAC name is 2,1,3-benzothiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name2,1,3-benzothiadiazole-5-carboxylic acid
PubChem CID602011
Molecular FormulaC7H4N2O2S
Molecular Weight180.19 g/mol
Exact Mass180.00
IUPAC Name2,1,3-benzothiadiazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nsnc2c1
InChIInChI=1S/C7H4N2O2S/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11)
InChIKeyYHMXJZVGBCACMT-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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Related Compounds

1H-Benzotriazole-5-carboxylic acid
CID 72917
1-ethyl-1H-1,2,3-benzotriazole-5-carboxylic acid
CID 2103992
1-hydroxy-1H-1,2,3-benzotriazole-6-carboxylic acid
CID 2423787
2H-benzotriazole-4-carboxylic acid
CID 6454490
5-Carboxy-2,1,3-benzoxadiazol-1-ium-1-olate
CID 335281
Methyl 2,1,3-benzothiadiazole-5-carboxylate
CID 696381
1-pentyl-1H-benzotriazole-5-carboxylic acid
CID 10014206
1-Butyl-1,2,3-benzotriazole-5-carboxylic acid
CID 10331019
1-tert-Butyl-1,2,3-benzotriazole-5-carboxylic acid
CID 10398515
Ethyl 2,1,3-benzoxadiazole-5-carboxylate
CID 2736368
2,1,3-Benzothiadiazole-4-carboxylic acid
CID 2795202
methyl 1H-1,2,3-benzotriazole-5-carboxylate
CID 6409672

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazole-5-carboxylic acid?
The IUPAC name of 2,1,3-benzothiadiazole-5-carboxylic acid (CID 602011) is 2,1,3-benzothiadiazole-5-carboxylic acid.
What is the SMILES notation for 2,1,3-benzothiadiazole-5-carboxylic acid?
The canonical SMILES for 2,1,3-benzothiadiazole-5-carboxylic acid is O=C(O)c1ccc2nsnc2c1.
What is the InChIKey of 2,1,3-benzothiadiazole-5-carboxylic acid?
The InChIKey is YHMXJZVGBCACMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2S/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11).
What are the key properties of 2,1,3-benzothiadiazole-5-carboxylic acid?
2,1,3-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 2,1,3-benzothiadiazole-5-carboxylic acid is sourced from PubChem (CID 602011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).