2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazole

C17H13Cl2FN2O2S — CID 60558751

IUPAC2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazole
SMILESCC(Sc1nnc(COc2ccc(Cl)cc2)o1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H13Cl2FN2O2S/c1-10(11-2-7-15(20)14(19)8-11)25-17-22-21-16(24-17)9-23-13-5-3-12(18)4-6-13/h2-8,10H,9H2,1H3
InChIKeyFUPCBSAFDNAFMG-UHFFFAOYSA-N
MW399.27 g/mol
LogP5.95
Rot. Bonds6

About 2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazole

2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 60558751) has the molecular formula C17H13Cl2FN2O2S and a molecular weight of 399.27 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazole
PubChem CID60558751
Molecular FormulaC17H13Cl2FN2O2S
Molecular Weight399.27 g/mol
Exact Mass398.01
IUPAC Name2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazole
SMILESCC(Sc1nnc(COc2ccc(Cl)cc2)o1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H13Cl2FN2O2S/c1-10(11-2-7-15(20)14(19)8-11)25-17-22-21-16(24-17)9-23-13-5-3-12(18)4-6-13/h2-8,10H,9H2,1H3
InChIKeyFUPCBSAFDNAFMG-UHFFFAOYSA-N
XLogP5.95
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.27
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 60558824
N-(4-bromo-2-fluorophenyl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 42889115
(2R)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7444473
2-[(4-chlorophenoxy)methyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 134093044
N-(2,4-dichlorophenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126161153
(2R)-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484411
3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 30173721
1-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78763812
5-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile
CID 112785931
2-(4-chlorophenoxy)sulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole
CID 141471112
2-[(4-methylphenoxy)methyl]-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole
CID 55602706
2-[(4-chlorophenyl)methylsulfanyl]-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 92644685

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazole (CID 60558751) is 2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazole is CC(Sc1nnc(COc2ccc(Cl)cc2)o1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is FUPCBSAFDNAFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN2O2S/c1-10(11-2-7-15(20)14(19)8-11)25-17-22-21-16(24-17)9-23-13-5-3-12(18)4-6-13/h2-8,10H,9H2,1H3.
What are the key properties of 2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazole?
2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 399.27 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 60558751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).