1-[4-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone

C13H10F3NO2S — CID 107105066

IUPAC1-[4-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(-c2cccc(OC(F)(F)F)c2)nc1C
InChIInChI=1S/C13H10F3NO2S/c1-7-11(8(2)18)20-12(17-7)9-4-3-5-10(6-9)19-13(14,15)16/h3-6H,1-2H3
InChIKeyPLVIQODDYZGJKL-UHFFFAOYSA-N
MW301.29 g/mol
LogP4.22
Rot. Bonds3

About 1-[4-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone

1-[4-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone (PubChem CID 107105066) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is 1-[4-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone
PubChem CID107105066
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name1-[4-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(-c2cccc(OC(F)(F)F)c2)nc1C
InChIInChI=1S/C13H10F3NO2S/c1-7-11(8(2)18)20-12(17-7)9-4-3-5-10(6-9)19-13(14,15)16/h3-6H,1-2H3
InChIKeyPLVIQODDYZGJKL-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone (CID 107105066) is 1-[4-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(-c2cccc(OC(F)(F)F)c2)nc1C.
What is the InChIKey of 1-[4-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone?
The InChIKey is PLVIQODDYZGJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c1-7-11(8(2)18)20-12(17-7)9-4-3-5-10(6-9)19-13(14,15)16/h3-6H,1-2H3.
What are the key properties of 1-[4-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone?
1-[4-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone has a molecular weight of 301.29 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 107105066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).