2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid

C11H8F3NO2S — CID 107470364

IUPAC2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(CCC(F)(F)F)sc2c1
InChIInChI=1S/C11H8F3NO2S/c12-11(13,14)4-3-9-15-7-2-1-6(10(16)17)5-8(7)18-9/h1-2,5H,3-4H2,(H,16,17)
InChIKeyPXASUXCIOBESOT-UHFFFAOYSA-N
MW275.25 g/mol
LogP3.49
Rot. Bonds3

About 2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid

2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 107470364) has the molecular formula C11H8F3NO2S and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid
PubChem CID107470364
Molecular FormulaC11H8F3NO2S
Molecular Weight275.25 g/mol
Exact Mass275.02
IUPAC Name2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(CCC(F)(F)F)sc2c1
InChIInChI=1S/C11H8F3NO2S/c12-11(13,14)4-3-9-15-7-2-1-6(10(16)17)5-8(7)18-9/h1-2,5H,3-4H2,(H,16,17)
InChIKeyPXASUXCIOBESOT-UHFFFAOYSA-N
XLogP3.49
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470149
2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid
CID 107470187
2-[2-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxylic acid
CID 107470275
2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470174
2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470380
2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid
CID 107470208
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
2-acetyl-1,3-benzothiazole-6-carboxylic acid
CID 83383444
2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 2728386
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107470356
2-ethyl-1,3-benzothiazole-5-carboxylic acid
CID 59426527

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid (CID 107470364) is 2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(CCC(F)(F)F)sc2c1.
What is the InChIKey of 2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is PXASUXCIOBESOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2S/c12-11(13,14)4-3-9-15-7-2-1-6(10(16)17)5-8(7)18-9/h1-2,5H,3-4H2,(H,16,17).
What are the key properties of 2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid?
2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 275.25 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 107470364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).