2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazole

C20H14Cl2N2O2S — CID 3135926

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazole
SMILESClc1ccc(CSc2nnc(COc3cccc4ccccc34)o2)c(Cl)c1
InChIInChI=1S/C20H14Cl2N2O2S/c21-15-9-8-14(17(22)10-15)12-27-20-24-23-19(26-20)11-25-18-7-3-5-13-4-1-2-6-16(13)18/h1-10H,11-12H2
InChIKeyRDFPYLZHLWOLKX-UHFFFAOYSA-N
MW417.32 g/mol
LogP6.40
Rot. Bonds6

About 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazole

2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazole (PubChem CID 3135926) has the molecular formula C20H14Cl2N2O2S and a molecular weight of 417.32 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazole
PubChem CID3135926
Molecular FormulaC20H14Cl2N2O2S
Molecular Weight417.32 g/mol
Exact Mass416.02
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazole
SMILESClc1ccc(CSc2nnc(COc3cccc4ccccc34)o2)c(Cl)c1
InChIInChI=1S/C20H14Cl2N2O2S/c21-15-9-8-14(17(22)10-15)12-27-20-24-23-19(26-20)11-25-18-7-3-5-13-4-1-2-6-16(13)18/h1-10H,11-12H2
InChIKeyRDFPYLZHLWOLKX-UHFFFAOYSA-N
XLogP6.40
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
CID 2288974
2-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 92531410
N-(3-chlorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1136006
2-(2,4-dichlorophenyl)-5-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 92644913
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 19060518
2-[(2-chlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 92658686
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 19060469
3-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 42986629
2-(2,4-dichlorophenyl)-5-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 60583316
2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 3128539
2,6-ditert-butyl-4-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]phenol
CID 21234535
2-[(4-chloro-2-methylphenoxy)methyl]-5-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 92645269

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazole (CID 3135926) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazole is Clc1ccc(CSc2nnc(COc3cccc4ccccc34)o2)c(Cl)c1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazole?
The InChIKey is RDFPYLZHLWOLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O2S/c21-15-9-8-14(17(22)10-15)12-27-20-24-23-19(26-20)11-25-18-7-3-5-13-4-1-2-6-16(13)18/h1-10H,11-12H2.
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazole?
2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazole has a molecular weight of 417.32 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 3135926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).