1-(4-ethoxy-3-methylphenyl)-2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone;methoxyethane

C25H28F3NO3S — CID 142147828

IUPAC1-(4-ethoxy-3-methylphenyl)-2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone;methoxyethane
SMILESCCOC.CCOc1ccc(C(=O)Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C
InChIInChI=1S/C22H20F3NO2S.C3H8O/c1-4-28-19-10-7-16(11-13(19)2)18(27)12-20-14(3)26-21(29-20)15-5-8-17(9-6-15)22(23,24)25;1-3-4-2/h5-11H,4,12H2,1-3H3;3H2,1-2H3
InChIKeyUPNLUFVPPNWGTJ-UHFFFAOYSA-N
MW479.56 g/mol
LogP6.92
Rot. Bonds7

About 1-(4-ethoxy-3-methylphenyl)-2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone;methoxyethane

1-(4-ethoxy-3-methylphenyl)-2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone;methoxyethane (PubChem CID 142147828) has the molecular formula C25H28F3NO3S and a molecular weight of 479.56 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methylphenyl)-2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone;methoxyethane.

Molecular Properties

Compound Name1-(4-ethoxy-3-methylphenyl)-2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone;methoxyethane
PubChem CID142147828
Molecular FormulaC25H28F3NO3S
Molecular Weight479.56 g/mol
Exact Mass479.17
IUPAC Name1-(4-ethoxy-3-methylphenyl)-2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone;methoxyethane
SMILESCCOC.CCOc1ccc(C(=O)Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C
InChIInChI=1S/C22H20F3NO2S.C3H8O/c1-4-28-19-10-7-16(11-13(19)2)18(27)12-20-14(3)26-21(29-20)15-5-8-17(9-6-15)22(23,24)25;1-3-4-2/h5-11H,4,12H2,1-3H3;3H2,1-2H3
InChIKeyUPNLUFVPPNWGTJ-UHFFFAOYSA-N
XLogP6.92
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methylphenyl)-2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone;methoxyethane?
The IUPAC name of 1-(4-ethoxy-3-methylphenyl)-2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone;methoxyethane (CID 142147828) is 1-(4-ethoxy-3-methylphenyl)-2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone;methoxyethane.
What is the SMILES notation for 1-(4-ethoxy-3-methylphenyl)-2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone;methoxyethane?
The canonical SMILES for 1-(4-ethoxy-3-methylphenyl)-2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone;methoxyethane is CCOC.CCOc1ccc(C(=O)Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C.
What is the InChIKey of 1-(4-ethoxy-3-methylphenyl)-2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone;methoxyethane?
The InChIKey is UPNLUFVPPNWGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO2S.C3H8O/c1-4-28-19-10-7-16(11-13(19)2)18(27)12-20-14(3)26-21(29-20)15-5-8-17(9-6-15)22(23,24)25;1-3-4-2/h5-11H,4,12H2,1-3H3;3H2,1-2H3.
What are the key properties of 1-(4-ethoxy-3-methylphenyl)-2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone;methoxyethane?
1-(4-ethoxy-3-methylphenyl)-2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone;methoxyethane has a molecular weight of 479.56 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-methylphenyl)-2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone;methoxyethane is sourced from PubChem (CID 142147828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).