2-propyl-3H-1,2,3-benzothiadiazole-7-carboxylic acid

C10H12N2O2S — CID 54042066

IUPAC2-propyl-3H-1,2,3-benzothiadiazole-7-carboxylic acid
SMILESCCCN1Nc2cccc(C(=O)O)c2S1
InChIInChI=1S/C10H12N2O2S/c1-2-6-12-11-8-5-3-4-7(10(13)14)9(8)15-12/h3-5,11H,2,6H2,1H3,(H,13,14)
InChIKeyLNBBEVWOOGTWRL-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.44
Rot. Bonds3

About 2-propyl-3H-1,2,3-benzothiadiazole-7-carboxylic acid

2-propyl-3H-1,2,3-benzothiadiazole-7-carboxylic acid (PubChem CID 54042066) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-propyl-3H-1,2,3-benzothiadiazole-7-carboxylic acid.

Molecular Properties

Compound Name2-propyl-3H-1,2,3-benzothiadiazole-7-carboxylic acid
PubChem CID54042066
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name2-propyl-3H-1,2,3-benzothiadiazole-7-carboxylic acid
SMILESCCCN1Nc2cccc(C(=O)O)c2S1
InChIInChI=1S/C10H12N2O2S/c1-2-6-12-11-8-5-3-4-7(10(13)14)9(8)15-12/h3-5,11H,2,6H2,1H3,(H,13,14)
InChIKeyLNBBEVWOOGTWRL-UHFFFAOYSA-N
XLogP2.44
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-3H-1,2,3-benzothiadiazole-7-carboxylic acid?
The IUPAC name of 2-propyl-3H-1,2,3-benzothiadiazole-7-carboxylic acid (CID 54042066) is 2-propyl-3H-1,2,3-benzothiadiazole-7-carboxylic acid.
What is the SMILES notation for 2-propyl-3H-1,2,3-benzothiadiazole-7-carboxylic acid?
The canonical SMILES for 2-propyl-3H-1,2,3-benzothiadiazole-7-carboxylic acid is CCCN1Nc2cccc(C(=O)O)c2S1.
What is the InChIKey of 2-propyl-3H-1,2,3-benzothiadiazole-7-carboxylic acid?
The InChIKey is LNBBEVWOOGTWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-2-6-12-11-8-5-3-4-7(10(13)14)9(8)15-12/h3-5,11H,2,6H2,1H3,(H,13,14).
What are the key properties of 2-propyl-3H-1,2,3-benzothiadiazole-7-carboxylic acid?
2-propyl-3H-1,2,3-benzothiadiazole-7-carboxylic acid has a molecular weight of 224.28 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-3H-1,2,3-benzothiadiazole-7-carboxylic acid is sourced from PubChem (CID 54042066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).