4-ethyl-2-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxylic acid

C12H8F3NO2S — CID 107935411

IUPAC4-ethyl-2-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2ccc(F)c(F)c2F)sc1C(=O)O
InChIInChI=1S/C12H8F3NO2S/c1-2-7-10(12(17)18)19-11(16-7)5-3-4-6(13)9(15)8(5)14/h3-4H,2H2,1H3,(H,17,18)
InChIKeyNQMMPKSZQLQTQY-UHFFFAOYSA-N
MW287.26 g/mol
LogP3.49
Rot. Bonds3

About 4-ethyl-2-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxylic acid

4-ethyl-2-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 107935411) has the molecular formula C12H8F3NO2S and a molecular weight of 287.26 g/mol. Its IUPAC name is 4-ethyl-2-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID107935411
Molecular FormulaC12H8F3NO2S
Molecular Weight287.26 g/mol
Exact Mass287.02
IUPAC Name4-ethyl-2-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2ccc(F)c(F)c2F)sc1C(=O)O
InChIInChI=1S/C12H8F3NO2S/c1-2-7-10(12(17)18)19-11(16-7)5-3-4-6(13)9(15)8(5)14/h3-4H,2H2,1H3,(H,17,18)
InChIKeyNQMMPKSZQLQTQY-UHFFFAOYSA-N
XLogP3.49
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxylic acid (CID 107935411) is 4-ethyl-2-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxylic acid is CCc1nc(-c2ccc(F)c(F)c2F)sc1C(=O)O.
What is the InChIKey of 4-ethyl-2-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is NQMMPKSZQLQTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2S/c1-2-7-10(12(17)18)19-11(16-7)5-3-4-6(13)9(15)8(5)14/h3-4H,2H2,1H3,(H,17,18).
What are the key properties of 4-ethyl-2-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxylic acid?
4-ethyl-2-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 287.26 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 4-ethyl-2-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 107935411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).