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

C17H12F4N2O3S — CID 78835041

IUPAC2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESFC(F)Oc1ccc(-c2nnc(SCc3ccccc3OC(F)F)o2)cc1
InChIInChI=1S/C17H12F4N2O3S/c18-15(19)24-12-7-5-10(6-8-12)14-22-23-17(26-14)27-9-11-3-1-2-4-13(11)25-16(20)21/h1-8,15-16H,9H2
InChIKeyPTVMDXBSSDMYEW-UHFFFAOYSA-N
MW400.35 g/mol
LogP5.23
Rot. Bonds8

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

2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 78835041) has the molecular formula C17H12F4N2O3S and a molecular weight of 400.35 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID78835041
Molecular FormulaC17H12F4N2O3S
Molecular Weight400.35 g/mol
Exact Mass400.05
IUPAC Name2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESFC(F)Oc1ccc(-c2nnc(SCc3ccccc3OC(F)F)o2)cc1
InChIInChI=1S/C17H12F4N2O3S/c18-15(19)24-12-7-5-10(6-8-12)14-22-23-17(26-14)27-9-11-3-1-2-4-13(11)25-16(20)21/h1-8,15-16H,9H2
InChIKeyPTVMDXBSSDMYEW-UHFFFAOYSA-N
XLogP5.23
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.35
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 17458845
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 55328227
2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
CID 78765758
2-[4-(difluoromethoxy)phenyl]-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 51141982
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 60558848
2-[4-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole
CID 55631559
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 112787182
2-[4-(difluoromethoxy)phenyl]-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 112787109
4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557932
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 78765982
2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 55357187
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-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 78835041) is 2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole is FC(F)Oc1ccc(-c2nnc(SCc3ccccc3OC(F)F)o2)cc1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is PTVMDXBSSDMYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O3S/c18-15(19)24-12-7-5-10(6-8-12)14-22-23-17(26-14)27-9-11-3-1-2-4-13(11)25-16(20)21/h1-8,15-16H,9H2.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 400.35 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 78835041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).