2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid

C14H7BrFNO2S — CID 107470289

IUPAC2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(Br)c(F)c3)sc2c1
InChIInChI=1S/C14H7BrFNO2S/c15-9-3-1-7(5-10(9)16)13-17-11-4-2-8(14(18)19)6-12(11)20-13/h1-6H,(H,18,19)
InChIKeyHUXXFIRUIZIHGO-UHFFFAOYSA-N
MW352.18 g/mol
LogP4.56
Rot. Bonds2

About 2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid

2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 107470289) has the molecular formula C14H7BrFNO2S and a molecular weight of 352.18 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
PubChem CID107470289
Molecular FormulaC14H7BrFNO2S
Molecular Weight352.18 g/mol
Exact Mass350.94
IUPAC Name2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(Br)c(F)c3)sc2c1
InChIInChI=1S/C14H7BrFNO2S/c15-9-3-1-7(5-10(9)16)13-17-11-4-2-8(14(18)19)6-12(11)20-13/h1-6H,(H,18,19)
InChIKeyHUXXFIRUIZIHGO-UHFFFAOYSA-N
XLogP4.56
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470320
2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470249
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
2-(2-bromo-5-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470297
2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107970768
2-(2,6-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470349
2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470328
3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid
CID 79528960
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-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid
CID 142416097

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid (CID 107470289) is 2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(Br)c(F)c3)sc2c1.
What is the InChIKey of 2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is HUXXFIRUIZIHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrFNO2S/c15-9-3-1-7(5-10(9)16)13-17-11-4-2-8(14(18)19)6-12(11)20-13/h1-6H,(H,18,19).
What are the key properties of 2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid?
2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 352.18 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 107470289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).