3-[(5-chloro-2-methoxyphenyl)methylsulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole

C18H17ClN2O3S — CID 60542116

IUPAC3-[(5-chloro-2-methoxyphenyl)methylsulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(CSCc3cc(Cl)ccc3OC)no2)cc1
InChIInChI=1S/C18H17ClN2O3S/c1-22-15-6-3-12(4-7-15)18-20-17(21-24-18)11-25-10-13-9-14(19)5-8-16(13)23-2/h3-9H,10-11H2,1-2H3
InChIKeyJEDUJJQKWUNUPB-UHFFFAOYSA-N
MW376.87 g/mol
LogP4.84
Rot. Bonds7

About 3-[(5-chloro-2-methoxyphenyl)methylsulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole

3-[(5-chloro-2-methoxyphenyl)methylsulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 60542116) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methylsulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methylsulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID60542116
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methylsulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(CSCc3cc(Cl)ccc3OC)no2)cc1
InChIInChI=1S/C18H17ClN2O3S/c1-22-15-6-3-12(4-7-15)18-20-17(21-24-18)11-25-10-13-9-14(19)5-8-16(13)23-2/h3-9H,10-11H2,1-2H3
InChIKeyJEDUJJQKWUNUPB-UHFFFAOYSA-N
XLogP4.84
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methylsulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methylsulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 60542116) is 3-[(5-chloro-2-methoxyphenyl)methylsulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methylsulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methylsulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2nc(CSCc3cc(Cl)ccc3OC)no2)cc1.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methylsulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is JEDUJJQKWUNUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c1-22-15-6-3-12(4-7-15)18-20-17(21-24-18)11-25-10-13-9-14(19)5-8-16(13)23-2/h3-9H,10-11H2,1-2H3.
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methylsulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
3-[(5-chloro-2-methoxyphenyl)methylsulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 376.87 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)methylsulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 60542116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).