4-tert-butyl-2,1,3-benzothiadiazole-7-carboxylic acid

C11H12N2O2S — CID 129287833

IUPAC4-tert-butyl-2,1,3-benzothiadiazole-7-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)O)c2nsnc12
InChIInChI=1S/C11H12N2O2S/c1-11(2,3)7-5-4-6(10(14)15)8-9(7)13-16-12-8/h4-5H,1-3H3,(H,14,15)
InChIKeyNNNVVQGIGPTRNZ-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.69
Rot. Bonds1

About 4-tert-butyl-2,1,3-benzothiadiazole-7-carboxylic acid

4-tert-butyl-2,1,3-benzothiadiazole-7-carboxylic acid (PubChem CID 129287833) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 4-tert-butyl-2,1,3-benzothiadiazole-7-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2,1,3-benzothiadiazole-7-carboxylic acid
PubChem CID129287833
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name4-tert-butyl-2,1,3-benzothiadiazole-7-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)O)c2nsnc12
InChIInChI=1S/C11H12N2O2S/c1-11(2,3)7-5-4-6(10(14)15)8-9(7)13-16-12-8/h4-5H,1-3H3,(H,14,15)
InChIKeyNNNVVQGIGPTRNZ-UHFFFAOYSA-N
XLogP2.69
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,1,3-benzothiadiazole-7-carboxylic acid?
The IUPAC name of 4-tert-butyl-2,1,3-benzothiadiazole-7-carboxylic acid (CID 129287833) is 4-tert-butyl-2,1,3-benzothiadiazole-7-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2,1,3-benzothiadiazole-7-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2,1,3-benzothiadiazole-7-carboxylic acid is CC(C)(C)c1ccc(C(=O)O)c2nsnc12.
What is the InChIKey of 4-tert-butyl-2,1,3-benzothiadiazole-7-carboxylic acid?
The InChIKey is NNNVVQGIGPTRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-11(2,3)7-5-4-6(10(14)15)8-9(7)13-16-12-8/h4-5H,1-3H3,(H,14,15).
What are the key properties of 4-tert-butyl-2,1,3-benzothiadiazole-7-carboxylic acid?
4-tert-butyl-2,1,3-benzothiadiazole-7-carboxylic acid has a molecular weight of 236.30 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,1,3-benzothiadiazole-7-carboxylic acid is sourced from PubChem (CID 129287833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).