2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone;ethane

C20H16F5NOS — CID 142097069

IUPAC2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone;ethane
SMILESCC.O=C(Cc1nc(-c2c(F)cccc2F)cs1)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H10F5NOS.C2H6/c19-12-6-3-7-13(20)17(12)14-9-26-16(24-14)8-15(25)10-4-1-2-5-11(10)18(21,22)23;1-2/h1-7,9H,8H2;1-2H3
InChIKeyMODCCSYXVLQVPV-UHFFFAOYSA-N
MW413.41 g/mol
LogP6.56
Rot. Bonds4

About 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone;ethane

2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone;ethane (PubChem CID 142097069) has the molecular formula C20H16F5NOS and a molecular weight of 413.41 g/mol. Its IUPAC name is 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone;ethane.

Molecular Properties

Compound Name2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone;ethane
PubChem CID142097069
Molecular FormulaC20H16F5NOS
Molecular Weight413.41 g/mol
Exact Mass413.09
IUPAC Name2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone;ethane
SMILESCC.O=C(Cc1nc(-c2c(F)cccc2F)cs1)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H10F5NOS.C2H6/c19-12-6-3-7-13(20)17(12)14-9-26-16(24-14)8-15(25)10-4-1-2-5-11(10)18(21,22)23;1-2/h1-7,9H,8H2;1-2H3
InChIKeyMODCCSYXVLQVPV-UHFFFAOYSA-N
XLogP6.56
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.41
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone;ethane?
The IUPAC name of 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone;ethane (CID 142097069) is 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone;ethane.
What is the SMILES notation for 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone;ethane?
The canonical SMILES for 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone;ethane is CC.O=C(Cc1nc(-c2c(F)cccc2F)cs1)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone;ethane?
The InChIKey is MODCCSYXVLQVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F5NOS.C2H6/c19-12-6-3-7-13(20)17(12)14-9-26-16(24-14)8-15(25)10-4-1-2-5-11(10)18(21,22)23;1-2/h1-7,9H,8H2;1-2H3.
What are the key properties of 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone;ethane?
2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone;ethane has a molecular weight of 413.41 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]ethanone;ethane is sourced from PubChem (CID 142097069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).