ethyl 3-[4-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate

C13H10F3NO2S — CID 59212205

IUPACethyl 3-[4-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ns1
InChIInChI=1S/C13H10F3NO2S/c1-2-19-12(18)11-7-10(17-20-11)8-3-5-9(6-4-8)13(14,15)16/h3-7H,2H2,1H3
InChIKeyQKRUJSGUJJUFTO-UHFFFAOYSA-N
MW301.29 g/mol
LogP4.01
Rot. Bonds3

About ethyl 3-[4-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate

ethyl 3-[4-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate (PubChem CID 59212205) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is ethyl 3-[4-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
PubChem CID59212205
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Nameethyl 3-[4-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ns1
InChIInChI=1S/C13H10F3NO2S/c1-2-19-12(18)11-7-10(17-20-11)8-3-5-9(6-4-8)13(14,15)16/h3-7H,2H2,1H3
InChIKeyQKRUJSGUJJUFTO-UHFFFAOYSA-N
XLogP4.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
The IUPAC name of ethyl 3-[4-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate (CID 59212205) is ethyl 3-[4-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[4-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[4-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ns1.
What is the InChIKey of ethyl 3-[4-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
The InChIKey is QKRUJSGUJJUFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c1-2-19-12(18)11-7-10(17-20-11)8-3-5-9(6-4-8)13(14,15)16/h3-7H,2H2,1H3.
What are the key properties of ethyl 3-[4-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
ethyl 3-[4-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate has a molecular weight of 301.29 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 59212205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).