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

C18H13F3N2O2S — CID 2767808

IUPAC1-(4-methylphenyl)-2-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1
InChIInChI=1S/C18H13F3N2O2S/c1-11-2-4-12(5-3-11)15(24)10-26-17-23-22-16(25-17)13-6-8-14(9-7-13)18(19,20)21/h2-9H,10H2,1H3
InChIKeyOTWPUHLLSSPLFV-UHFFFAOYSA-N
MW378.38 g/mol
LogP5.04
Rot. Bonds5

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

1-(4-methylphenyl)-2-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2767808) has the molecular formula C18H13F3N2O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID2767808
Molecular FormulaC18H13F3N2O2S
Molecular Weight378.38 g/mol
Exact Mass378.06
IUPAC Name1-(4-methylphenyl)-2-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1
InChIInChI=1S/C18H13F3N2O2S/c1-11-2-4-12(5-3-11)15(24)10-26-17-23-22-16(25-17)13-6-8-14(9-7-13)18(19,20)21/h2-9H,10H2,1H3
InChIKeyOTWPUHLLSSPLFV-UHFFFAOYSA-N
XLogP5.04
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.38
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 33070510
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 51141995
2-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 25156620
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 71700319
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)ethanone
CID 3993034
N-[4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
CID 1150517
1-(2-fluorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 861626
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 865831
1-(4-chlorophenyl)-2-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2746578
2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 139210793
1-phenyl-2-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2746579

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 2767808) is 1-(4-methylphenyl)-2-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1ccc(C(=O)CSc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is OTWPUHLLSSPLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2S/c1-11-2-4-12(5-3-11)15(24)10-26-17-23-22-16(25-17)13-6-8-14(9-7-13)18(19,20)21/h2-9H,10H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(4-methylphenyl)-2-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 378.38 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2767808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).