7-chloro-1,2,3-benzothiadiazole-6-carboxylic acid

C7H3ClN2O2S — CID 68748105

IUPAC7-chloro-1,2,3-benzothiadiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nnsc2c1Cl
InChIInChI=1S/C7H3ClN2O2S/c8-5-3(7(11)12)1-2-4-6(5)13-10-9-4/h1-2H,(H,11,12)
InChIKeyCDYKBAFVPOANNS-UHFFFAOYSA-N
MW214.63 g/mol
LogP2.04
Rot. Bonds1

About 7-chloro-1,2,3-benzothiadiazole-6-carboxylic acid

7-chloro-1,2,3-benzothiadiazole-6-carboxylic acid (PubChem CID 68748105) has the molecular formula C7H3ClN2O2S and a molecular weight of 214.63 g/mol. Its IUPAC name is 7-chloro-1,2,3-benzothiadiazole-6-carboxylic acid.

Molecular Properties

Compound Name7-chloro-1,2,3-benzothiadiazole-6-carboxylic acid
PubChem CID68748105
Molecular FormulaC7H3ClN2O2S
Molecular Weight214.63 g/mol
Exact Mass213.96
IUPAC Name7-chloro-1,2,3-benzothiadiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nnsc2c1Cl
InChIInChI=1S/C7H3ClN2O2S/c8-5-3(7(11)12)1-2-4-6(5)13-10-9-4/h1-2H,(H,11,12)
InChIKeyCDYKBAFVPOANNS-UHFFFAOYSA-N
XLogP2.04
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.63
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1,2,3-benzothiadiazole-6-carboxylic acid?
The IUPAC name of 7-chloro-1,2,3-benzothiadiazole-6-carboxylic acid (CID 68748105) is 7-chloro-1,2,3-benzothiadiazole-6-carboxylic acid.
What is the SMILES notation for 7-chloro-1,2,3-benzothiadiazole-6-carboxylic acid?
The canonical SMILES for 7-chloro-1,2,3-benzothiadiazole-6-carboxylic acid is O=C(O)c1ccc2nnsc2c1Cl.
What is the InChIKey of 7-chloro-1,2,3-benzothiadiazole-6-carboxylic acid?
The InChIKey is CDYKBAFVPOANNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN2O2S/c8-5-3(7(11)12)1-2-4-6(5)13-10-9-4/h1-2H,(H,11,12).
What are the key properties of 7-chloro-1,2,3-benzothiadiazole-6-carboxylic acid?
7-chloro-1,2,3-benzothiadiazole-6-carboxylic acid has a molecular weight of 214.63 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,2,3-benzothiadiazole-6-carboxylic acid is sourced from PubChem (CID 68748105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).