5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid

C9H4F3NO2S — CID 68713920

IUPAC5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid
SMILESO=C(O)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C9H4F3NO2S/c10-9(11,12)4-1-2-6-5(3-4)13-7(16-6)8(14)15/h1-3H,(H,14,15)
InChIKeyONMLBVIBBVDKTA-UHFFFAOYSA-N
MW247.20 g/mol
LogP3.01
Rot. Bonds1

About 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid

5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid (PubChem CID 68713920) has the molecular formula C9H4F3NO2S and a molecular weight of 247.20 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid
PubChem CID68713920
Molecular FormulaC9H4F3NO2S
Molecular Weight247.20 g/mol
Exact Mass246.99
IUPAC Name5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid
SMILESO=C(O)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C9H4F3NO2S/c10-9(11,12)4-1-2-6-5(3-4)13-7(16-6)8(14)15/h1-3H,(H,14,15)
InChIKeyONMLBVIBBVDKTA-UHFFFAOYSA-N
XLogP3.01
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1,3-benzothiazole-2-carboxylate
CID 640708
Benzothiazole, 2,5-dimethyl-
CID 7227
Benzothiazole, 2-methyl-5-(trifluoromethyl)-
CID 67857
1-[4-[5-(Trifluoromethyl)-1,3-benzothiazole-2-carbonyl]piperazin-1-yl]ethanone
CID 127045669
1,3-Benzothiazole-2-carboxylic acid
CID 585053
Methyl 1,3-benzothiazole-2-carboxylate
CID 902252
{Benzyl-[3-(4,5,7-trifluoro-benzothiazol-2-yl)-thiopropionyl]-amino}-acetic acid
CID 21463539
Potassium 1,3-benzothiazole-2-carboxylate
CID 23671842
2-Chloro-5-(trifluoromethyl)-1,3-benzothiazole
CID 21985849
Morpholino-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
CID 127045667
N-(m-tolyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
CID 145959385
1-(1,3-Benzothiazol-2-yl)-2,2,2-trifluoroethane-1,1-diol
CID 25587282

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid?
The IUPAC name of 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid (CID 68713920) is 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid?
The canonical SMILES for 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid is O=C(O)c1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid?
The InChIKey is ONMLBVIBBVDKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3NO2S/c10-9(11,12)4-1-2-6-5(3-4)13-7(16-6)8(14)15/h1-3H,(H,14,15).
What are the key properties of 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid?
5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid has a molecular weight of 247.20 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid is sourced from PubChem (CID 68713920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).