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

C14H8F3N3O2S2 — CID 155192795

IUPAC2-(1,3-thiazol-2-ylsulfanyl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
SMILESO=C(CSc1nccs1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H8F3N3O2S2/c15-14(16,17)12-19-11(20-22-12)9-3-1-8(2-4-9)10(21)7-24-13-18-5-6-23-13/h1-6H,7H2
InChIKeyLZZGBMZZVVQBDI-UHFFFAOYSA-N
MW371.37 g/mol
LogP4.19
Rot. Bonds5

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

2-(1,3-thiazol-2-ylsulfanyl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone (PubChem CID 155192795) has the molecular formula C14H8F3N3O2S2 and a molecular weight of 371.37 g/mol. Its IUPAC name is 2-(1,3-thiazol-2-ylsulfanyl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name2-(1,3-thiazol-2-ylsulfanyl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
PubChem CID155192795
Molecular FormulaC14H8F3N3O2S2
Molecular Weight371.37 g/mol
Exact Mass371.00
IUPAC Name2-(1,3-thiazol-2-ylsulfanyl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
SMILESO=C(CSc1nccs1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H8F3N3O2S2/c15-14(16,17)12-19-11(20-22-12)9-3-1-8(2-4-9)10(21)7-24-13-18-5-6-23-13/h1-6H,7H2
InChIKeyLZZGBMZZVVQBDI-UHFFFAOYSA-N
XLogP4.19
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155193360
1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-fluorophenyl)sulfanylethanone
CID 155193215
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 86777425
N-[methyl-oxo-(1,3-thiazol-2-yl)-λ6-sulfanylidene]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 155269172
(2-methyl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 139340906
N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propanamide
CID 155192602
1,2-oxazol-5-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 150181087
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol
CID 155192965
pyrrolidin-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 71230722
N-[2-(dimethylamino)ethyl]-N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71231062
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 91642422

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-2-ylsulfanyl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
The IUPAC name of 2-(1,3-thiazol-2-ylsulfanyl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone (CID 155192795) is 2-(1,3-thiazol-2-ylsulfanyl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone.
What is the SMILES notation for 2-(1,3-thiazol-2-ylsulfanyl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
The canonical SMILES for 2-(1,3-thiazol-2-ylsulfanyl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone is O=C(CSc1nccs1)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-(1,3-thiazol-2-ylsulfanyl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
The InChIKey is LZZGBMZZVVQBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2S2/c15-14(16,17)12-19-11(20-22-12)9-3-1-8(2-4-9)10(21)7-24-13-18-5-6-23-13/h1-6H,7H2.
What are the key properties of 2-(1,3-thiazol-2-ylsulfanyl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
2-(1,3-thiazol-2-ylsulfanyl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone has a molecular weight of 371.37 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-2-ylsulfanyl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone is sourced from PubChem (CID 155192795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).