6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylic acid

C9H3F4NO2S — CID 150908272

IUPAC6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylic acid
SMILESO=C(O)c1cc(F)cc2sc(C(F)(F)F)nc12
InChIInChI=1S/C9H3F4NO2S/c10-3-1-4(7(15)16)6-5(2-3)17-8(14-6)9(11,12)13/h1-2H,(H,15,16)
InChIKeyLBLHEVJTQJAHLO-UHFFFAOYSA-N
MW265.19 g/mol
LogP3.15
Rot. Bonds1

About 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylic acid

6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylic acid (PubChem CID 150908272) has the molecular formula C9H3F4NO2S and a molecular weight of 265.19 g/mol. Its IUPAC name is 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylic acid
PubChem CID150908272
Molecular FormulaC9H3F4NO2S
Molecular Weight265.19 g/mol
Exact Mass264.98
IUPAC Name6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylic acid
SMILESO=C(O)c1cc(F)cc2sc(C(F)(F)F)nc12
InChIInChI=1S/C9H3F4NO2S/c10-3-1-4(7(15)16)6-5(2-3)17-8(14-6)9(11,12)13/h1-2H,(H,15,16)
InChIKeyLBLHEVJTQJAHLO-UHFFFAOYSA-N
XLogP3.15
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylic acid (CID 150908272) is 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylic acid is O=C(O)c1cc(F)cc2sc(C(F)(F)F)nc12.
What is the InChIKey of 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is LBLHEVJTQJAHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F4NO2S/c10-3-1-4(7(15)16)6-5(2-3)17-8(14-6)9(11,12)13/h1-2H,(H,15,16).
What are the key properties of 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylic acid?
6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 265.19 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 150908272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).