1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)ethanone

C15H9F4N3O2S2 — CID 155193223

IUPAC1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)ethanone
SMILESO=C(CSCc1cscn1)c1ccc(-c2noc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C15H9F4N3O2S2/c16-11-3-8(13-21-14(24-22-13)15(17,18)19)1-2-10(11)12(23)6-25-4-9-5-26-7-20-9/h1-3,5,7H,4,6H2
InChIKeyUZYHGSINLXXGAC-UHFFFAOYSA-N
MW403.38 g/mol
LogP4.47
Rot. Bonds6

About 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)ethanone

1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)ethanone (PubChem CID 155193223) has the molecular formula C15H9F4N3O2S2 and a molecular weight of 403.38 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)ethanone
PubChem CID155193223
Molecular FormulaC15H9F4N3O2S2
Molecular Weight403.38 g/mol
Exact Mass403.01
IUPAC Name1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)ethanone
SMILESO=C(CSCc1cscn1)c1ccc(-c2noc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C15H9F4N3O2S2/c16-11-3-8(13-21-14(24-22-13)15(17,18)19)1-2-10(11)12(23)6-25-4-9-5-26-7-20-9/h1-3,5,7H,4,6H2
InChIKeyUZYHGSINLXXGAC-UHFFFAOYSA-N
XLogP4.47
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(3,3,3-trifluoropropylsulfanyl)ethanone
CID 155193178
1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)sulfanylethanone
CID 162514734
1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[(1-methyl-1,2,4-triazol-3-yl)methoxy]ethanone
CID 155192918
2-(2,6-dichlorophenoxy)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155708494
1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,2-oxazol-4-ylmethoxy)ethanone
CID 155192640
2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489832
2-fluoro-N-methyl-N-(2-methylpropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489873
2-fluoro-N-(2-methylprop-2-enyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 166876065
2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 178047398
N-(5-tert-butyl-1H-pyrazol-3-yl)-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489766
N-[1-(ethoxyamino)propan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138668507
2-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489835

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)ethanone?
The IUPAC name of 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)ethanone (CID 155193223) is 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)ethanone?
The canonical SMILES for 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)ethanone is O=C(CSCc1cscn1)c1ccc(-c2noc(C(F)(F)F)n2)cc1F.
What is the InChIKey of 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)ethanone?
The InChIKey is UZYHGSINLXXGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4N3O2S2/c16-11-3-8(13-21-14(24-22-13)15(17,18)19)1-2-10(11)12(23)6-25-4-9-5-26-7-20-9/h1-3,5,7H,4,6H2.
What are the key properties of 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)ethanone?
1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)ethanone has a molecular weight of 403.38 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)ethanone is sourced from PubChem (CID 155193223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).