4-bromo-2,1,3-benzothiadiazole-7-carboxylic acid

C7H3BrN2O2S — CID 59409543

IUPAC4-bromo-2,1,3-benzothiadiazole-7-carboxylic acid
SMILESO=C(O)c1ccc(Br)c2nsnc12
InChIInChI=1S/C7H3BrN2O2S/c8-4-2-1-3(7(11)12)5-6(4)10-13-9-5/h1-2H,(H,11,12)
InChIKeyRCMREEKAOGZCFD-UHFFFAOYSA-N
MW259.08 g/mol
LogP2.15
Rot. Bonds1

About 4-bromo-2,1,3-benzothiadiazole-7-carboxylic acid

4-bromo-2,1,3-benzothiadiazole-7-carboxylic acid (PubChem CID 59409543) has the molecular formula C7H3BrN2O2S and a molecular weight of 259.08 g/mol. Its IUPAC name is 4-bromo-2,1,3-benzothiadiazole-7-carboxylic acid.

Molecular Properties

Compound Name4-bromo-2,1,3-benzothiadiazole-7-carboxylic acid
PubChem CID59409543
Molecular FormulaC7H3BrN2O2S
Molecular Weight259.08 g/mol
Exact Mass257.91
IUPAC Name4-bromo-2,1,3-benzothiadiazole-7-carboxylic acid
SMILESO=C(O)c1ccc(Br)c2nsnc12
InChIInChI=1S/C7H3BrN2O2S/c8-4-2-1-3(7(11)12)5-6(4)10-13-9-5/h1-2H,(H,11,12)
InChIKeyRCMREEKAOGZCFD-UHFFFAOYSA-N
XLogP2.15
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.08
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-methyl-2,1,3-benzothiadiazole-7-carboxamide
CID 59409553
4-tert-butyl-2,1,3-benzothiadiazole-7-carboxylic acid
CID 129287833
5-bromo-2-[(4-bromo-2,1,3-benzothiadiazol-7-yl)sulfonylamino]benzoic acid
CID 1092380
2,4-dibromo-3-hydroxybenzoic acid
CID 14851210
CID 71714484
CID 71714484
3,4-dibromo-1-benzothiophene-7-carboxylic acid
CID 131196733
2,1,3-benzothiadiazole-5,6-dicarboxylic acid
CID 66611827
2,4-dibromobenzoic acid
CID 11896
5-bromo-8-methylquinoline-4-carboxylic acid
CID 165460211
2,4-dibromo-1H-benzimidazole-5-carboxylic acid
CID 131190484
1,3-benzothiazole-4,7-dicarboxylic acid
CID 177414236
4-bromoquinoline-8-carboxylic acid
CID 71742974

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,1,3-benzothiadiazole-7-carboxylic acid?
The IUPAC name of 4-bromo-2,1,3-benzothiadiazole-7-carboxylic acid (CID 59409543) is 4-bromo-2,1,3-benzothiadiazole-7-carboxylic acid.
What is the SMILES notation for 4-bromo-2,1,3-benzothiadiazole-7-carboxylic acid?
The canonical SMILES for 4-bromo-2,1,3-benzothiadiazole-7-carboxylic acid is O=C(O)c1ccc(Br)c2nsnc12.
What is the InChIKey of 4-bromo-2,1,3-benzothiadiazole-7-carboxylic acid?
The InChIKey is RCMREEKAOGZCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrN2O2S/c8-4-2-1-3(7(11)12)5-6(4)10-13-9-5/h1-2H,(H,11,12).
What are the key properties of 4-bromo-2,1,3-benzothiadiazole-7-carboxylic acid?
4-bromo-2,1,3-benzothiadiazole-7-carboxylic acid has a molecular weight of 259.08 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,1,3-benzothiadiazole-7-carboxylic acid is sourced from PubChem (CID 59409543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).