2-[1-(2-chlorophenyl)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole

C17H13ClF2N2O2S — CID 112787200

IUPAC2-[1-(2-chlorophenyl)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
SMILESCC(Sc1nnc(-c2ccc(OC(F)F)cc2)o1)c1ccccc1Cl
InChIInChI=1S/C17H13ClF2N2O2S/c1-10(13-4-2-3-5-14(13)18)25-17-22-21-15(24-17)11-6-8-12(9-7-11)23-16(19)20/h2-10,16H,1H3
InChIKeyIAWMPRFYQCXFEA-UHFFFAOYSA-N
MW382.82 g/mol
LogP5.84
Rot. Bonds6

About 2-[1-(2-chlorophenyl)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole

2-[1-(2-chlorophenyl)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole (PubChem CID 112787200) has the molecular formula C17H13ClF2N2O2S and a molecular weight of 382.82 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
PubChem CID112787200
Molecular FormulaC17H13ClF2N2O2S
Molecular Weight382.82 g/mol
Exact Mass382.04
IUPAC Name2-[1-(2-chlorophenyl)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
SMILESCC(Sc1nnc(-c2ccc(OC(F)F)cc2)o1)c1ccccc1Cl
InChIInChI=1S/C17H13ClF2N2O2S/c1-10(13-4-2-3-5-14(13)18)25-17-22-21-15(24-17)11-6-8-12(9-7-11)23-16(19)20/h2-10,16H,1H3
InChIKeyIAWMPRFYQCXFEA-UHFFFAOYSA-N
XLogP5.84
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.82
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole
CID 7418570
2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole
CID 7418568
2-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7682815
2-[1-(2-chlorophenyl)ethylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 4795022
(2S)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N,3-trimethylbutanamide
CID 52508655
(2S)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7632998
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 112787187
2-[4-(difluoromethoxy)phenyl]-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 112787109
2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 78835041
(2S)-1-[4-(difluoromethoxy)phenyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 27307262
2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
CID 78765758
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 112787171

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(2-chlorophenyl)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole (CID 112787200) is 2-[1-(2-chlorophenyl)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(2-chlorophenyl)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(2-chlorophenyl)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole is CC(Sc1nnc(-c2ccc(OC(F)F)cc2)o1)c1ccccc1Cl.
What is the InChIKey of 2-[1-(2-chlorophenyl)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
The InChIKey is IAWMPRFYQCXFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N2O2S/c1-10(13-4-2-3-5-14(13)18)25-17-22-21-15(24-17)11-6-8-12(9-7-11)23-16(19)20/h2-10,16H,1H3.
What are the key properties of 2-[1-(2-chlorophenyl)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
2-[1-(2-chlorophenyl)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole has a molecular weight of 382.82 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 112787200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).