3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole

C18H12Cl2N4O2S — CID 2726210

IUPAC3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1-c1noc(CSc2ccccn2)n1
InChIInChI=1S/C18H12Cl2N4O2S/c1-10-15(17(23-25-10)16-11(19)5-4-6-12(16)20)18-22-13(26-24-18)9-27-14-7-2-3-8-21-14/h2-8H,9H2,1H3
InChIKeyODNFXJZOBSJVBD-UHFFFAOYSA-N
MW419.29 g/mol
LogP5.69
Rot. Bonds5

About 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole

3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 2726210) has the molecular formula C18H12Cl2N4O2S and a molecular weight of 419.29 g/mol. Its IUPAC name is 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID2726210
Molecular FormulaC18H12Cl2N4O2S
Molecular Weight419.29 g/mol
Exact Mass418.01
IUPAC Name3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1-c1noc(CSc2ccccn2)n1
InChIInChI=1S/C18H12Cl2N4O2S/c1-10-15(17(23-25-10)16-11(19)5-4-6-12(16)20)18-22-13(26-24-18)9-27-14-7-2-3-8-21-14/h2-8H,9H2,1H3
InChIKeyODNFXJZOBSJVBD-UHFFFAOYSA-N
XLogP5.69
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.29
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole (CID 2726210) is 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole is Cc1onc(-c2c(Cl)cccc2Cl)c1-c1noc(CSc2ccccn2)n1.
What is the InChIKey of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is ODNFXJZOBSJVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O2S/c1-10-15(17(23-25-10)16-11(19)5-4-6-12(16)20)18-22-13(26-24-18)9-27-14-7-2-3-8-21-14/h2-8H,9H2,1H3.
What are the key properties of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 419.29 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 2726210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).