2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid

C12H6BrNO2S2 — CID 107970768

IUPAC2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3csc(Br)c3)sc2c1
InChIInChI=1S/C12H6BrNO2S2/c13-10-4-7(5-17-10)11-14-8-2-1-6(12(15)16)3-9(8)18-11/h1-5H,(H,15,16)
InChIKeyZCJPQQVTXYYFNI-UHFFFAOYSA-N
MW340.22 g/mol
LogP4.49
Rot. Bonds2

About 2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid

2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 107970768) has the molecular formula C12H6BrNO2S2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid
PubChem CID107970768
Molecular FormulaC12H6BrNO2S2
Molecular Weight340.22 g/mol
Exact Mass338.90
IUPAC Name2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3csc(Br)c3)sc2c1
InChIInChI=1S/C12H6BrNO2S2/c13-10-4-7(5-17-10)11-14-8-2-1-6(12(15)16)3-9(8)18-11/h1-5H,(H,15,16)
InChIKeyZCJPQQVTXYYFNI-UHFFFAOYSA-N
XLogP4.49
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470289
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470249
2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470320
2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid
CID 39105580
2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470389
2-(5-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470209
2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470328
2-(2-bromo-5-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470297
2-acetyl-1,3-benzothiazole-6-carboxylic acid
CID 83383444
2-(5-bromo-3-pyridinyl)-1,3-benzothiazole-6-carbonyl chloride
CID 95909714
2-(1H-pyrazol-5-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107470253

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid (CID 107970768) is 2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(-c3csc(Br)c3)sc2c1.
What is the InChIKey of 2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is ZCJPQQVTXYYFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrNO2S2/c13-10-4-7(5-17-10)11-14-8-2-1-6(12(15)16)3-9(8)18-11/h1-5H,(H,15,16).
What are the key properties of 2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid?
2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 340.22 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 107970768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).