3-bromo-1,2-benzothiazole-5-carboxylic acid

C8H4BrNO2S — CID 83844244

IUPAC3-bromo-1,2-benzothiazole-5-carboxylic acid
SMILESO=C(O)c1ccc2snc(Br)c2c1
InChIInChI=1S/C8H4BrNO2S/c9-7-5-3-4(8(11)12)1-2-6(5)13-10-7/h1-3H,(H,11,12)
InChIKeyWUNWYFMVNPOJEY-UHFFFAOYSA-N
MW258.10 g/mol
LogP2.76
Rot. Bonds1

About 3-bromo-1,2-benzothiazole-5-carboxylic acid

3-bromo-1,2-benzothiazole-5-carboxylic acid (PubChem CID 83844244) has the molecular formula C8H4BrNO2S and a molecular weight of 258.10 g/mol. Its IUPAC name is 3-bromo-1,2-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-bromo-1,2-benzothiazole-5-carboxylic acid
PubChem CID83844244
Molecular FormulaC8H4BrNO2S
Molecular Weight258.10 g/mol
Exact Mass256.91
IUPAC Name3-bromo-1,2-benzothiazole-5-carboxylic acid
SMILESO=C(O)c1ccc2snc(Br)c2c1
InChIInChI=1S/C8H4BrNO2S/c9-7-5-3-4(8(11)12)1-2-6(5)13-10-7/h1-3H,(H,11,12)
InChIKeyWUNWYFMVNPOJEY-UHFFFAOYSA-N
XLogP2.76
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.10
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1,2-benzothiazole-5-carboxylic acid
CID 15054423
dibenzothiophene-2,8-dicarboxylic acid
CID 4739374
3-(cyclopropylamino)-1,2-benzothiazole-5-carboxylic acid
CID 83841475
3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane
CID 168954925
3-fluoro-1-benzothiophene-5-carboxylic acid
CID 105449679
2,3-dimethyl-1-benzothiophene-5-carboxylic acid
CID 130925485
3-(ethylamino)-1,2-benzothiazole-6-carboxylic acid
CID 83838731
5-fluoro-1,2-benzothiazole-3-carboxylic acid
CID 53212774
2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid
CID 131000489
2-bromoterephthalic acid;dihydrochloride
CID 175123722
2-bromo-5-carboxyphenolate
CID 54741926
4-methylquinoline-6-carboxylic acid;hydrochloride
CID 71811102

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,2-benzothiazole-5-carboxylic acid?
The IUPAC name of 3-bromo-1,2-benzothiazole-5-carboxylic acid (CID 83844244) is 3-bromo-1,2-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 3-bromo-1,2-benzothiazole-5-carboxylic acid?
The canonical SMILES for 3-bromo-1,2-benzothiazole-5-carboxylic acid is O=C(O)c1ccc2snc(Br)c2c1.
What is the InChIKey of 3-bromo-1,2-benzothiazole-5-carboxylic acid?
The InChIKey is WUNWYFMVNPOJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO2S/c9-7-5-3-4(8(11)12)1-2-6(5)13-10-7/h1-3H,(H,11,12).
What are the key properties of 3-bromo-1,2-benzothiazole-5-carboxylic acid?
3-bromo-1,2-benzothiazole-5-carboxylic acid has a molecular weight of 258.10 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,2-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 83844244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).