2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazole-4-carboxylic acid

C10H4F5NO2S — CID 90001536

IUPAC2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazole-4-carboxylic acid
SMILESO=C(O)c1cccc2sc(C(F)(F)C(F)(F)F)nc12
InChIInChI=1S/C10H4F5NO2S/c11-9(12,10(13,14)15)8-16-6-4(7(17)18)2-1-3-5(6)19-8/h1-3H,(H,17,18)
InChIKeyYMYZBEVVSFCPHG-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.65
Rot. Bonds2

About 2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazole-4-carboxylic acid

2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazole-4-carboxylic acid (PubChem CID 90001536) has the molecular formula C10H4F5NO2S and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazole-4-carboxylic acid
PubChem CID90001536
Molecular FormulaC10H4F5NO2S
Molecular Weight297.20 g/mol
Exact Mass296.99
IUPAC Name2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazole-4-carboxylic acid
SMILESO=C(O)c1cccc2sc(C(F)(F)C(F)(F)F)nc12
InChIInChI=1S/C10H4F5NO2S/c11-9(12,10(13,14)15)8-16-6-4(7(17)18)2-1-3-5(6)19-8/h1-3H,(H,17,18)
InChIKeyYMYZBEVVSFCPHG-UHFFFAOYSA-N
XLogP3.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazole-4-carboxylic acid (CID 90001536) is 2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazole-4-carboxylic acid is O=C(O)c1cccc2sc(C(F)(F)C(F)(F)F)nc12.
What is the InChIKey of 2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is YMYZBEVVSFCPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F5NO2S/c11-9(12,10(13,14)15)8-16-6-4(7(17)18)2-1-3-5(6)19-8/h1-3H,(H,17,18).
What are the key properties of 2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazole-4-carboxylic acid?
2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 297.20 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 90001536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).