2-[bis(4-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole

C22H16F2N2O2S — CID 112787243

IUPAC2-[bis(4-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(SC(c2ccc(F)cc2)c2ccc(F)cc2)o1
InChIInChI=1S/C22H16F2N2O2S/c1-27-19-5-3-2-4-18(19)21-25-26-22(28-21)29-20(14-6-10-16(23)11-7-14)15-8-12-17(24)13-9-15/h2-13,20H,1H3
InChIKeyHNKOPQDQBNMHQT-UHFFFAOYSA-N
MW410.45 g/mol
LogP5.91
Rot. Bonds6

About 2-[bis(4-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole

2-[bis(4-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 112787243) has the molecular formula C22H16F2N2O2S and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID112787243
Molecular FormulaC22H16F2N2O2S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name2-[bis(4-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(SC(c2ccc(F)cc2)c2ccc(F)cc2)o1
InChIInChI=1S/C22H16F2N2O2S/c1-27-19-5-3-2-4-18(19)21-25-26-22(28-21)29-20(14-6-10-16(23)11-7-14)15-8-12-17(24)13-9-15/h2-13,20H,1H3
InChIKeyHNKOPQDQBNMHQT-UHFFFAOYSA-N
XLogP5.91
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 112787259
2-[bis(4-fluorophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 52527187
2-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 78765960
N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4274089
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 9484090
2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7857401
3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3620914
3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484094
2-(2-methoxyphenyl)-5-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-oxadiazole
CID 51259692
2-(2-methoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 33343001
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3900794
2-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 42973326

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[bis(4-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole (CID 112787243) is 2-[bis(4-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[bis(4-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole is COc1ccccc1-c1nnc(SC(c2ccc(F)cc2)c2ccc(F)cc2)o1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is HNKOPQDQBNMHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O2S/c1-27-19-5-3-2-4-18(19)21-25-26-22(28-21)29-20(14-6-10-16(23)11-7-14)15-8-12-17(24)13-9-15/h2-13,20H,1H3.
What are the key properties of 2-[bis(4-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole?
2-[bis(4-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 410.45 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 112787243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).