2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid

C14H6F3NO2S — CID 107470249

IUPAC2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cc(F)c(F)c(F)c3)sc2c1
InChIInChI=1S/C14H6F3NO2S/c15-8-3-7(4-9(16)12(8)17)13-18-10-2-1-6(14(19)20)5-11(10)21-13/h1-5H,(H,19,20)
InChIKeyRFOPSEYSNOLMSY-UHFFFAOYSA-N
MW309.27 g/mol
LogP4.08
Rot. Bonds2

About 2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid

2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 107470249) has the molecular formula C14H6F3NO2S and a molecular weight of 309.27 g/mol. Its IUPAC name is 2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
PubChem CID107470249
Molecular FormulaC14H6F3NO2S
Molecular Weight309.27 g/mol
Exact Mass309.01
IUPAC Name2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cc(F)c(F)c(F)c3)sc2c1
InChIInChI=1S/C14H6F3NO2S/c15-8-3-7(4-9(16)12(8)17)13-18-10-2-1-6(14(19)20)5-11(10)21-13/h1-5H,(H,19,20)
InChIKeyRFOPSEYSNOLMSY-UHFFFAOYSA-N
XLogP4.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-(3,4,5-trifluorophenyl)-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-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470320
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470289
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
2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107970768
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
2-(5-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470209
3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid
CID 79528960

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid (CID 107470249) is 2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(-c3cc(F)c(F)c(F)c3)sc2c1.
What is the InChIKey of 2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is RFOPSEYSNOLMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F3NO2S/c15-8-3-7(4-9(16)12(8)17)13-18-10-2-1-6(14(19)20)5-11(10)21-13/h1-5H,(H,19,20).
What are the key properties of 2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid?
2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 309.27 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 107470249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).