5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole

C22H19ClN2O4S — CID 46329459

IUPAC5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(-c3ccc(CSCc4ccccc4Cl)o3)n2)c1OC
InChIInChI=1S/C22H19ClN2O4S/c1-26-18-9-5-7-16(20(18)27-2)21-24-22(29-25-21)19-11-10-15(28-19)13-30-12-14-6-3-4-8-17(14)23/h3-11H,12-13H2,1-2H3
InChIKeyGGYOQQWFNYZAAX-UHFFFAOYSA-N
MW442.92 g/mol
LogP6.10
Rot. Bonds8

About 5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole

5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 46329459) has the molecular formula C22H19ClN2O4S and a molecular weight of 442.92 g/mol. Its IUPAC name is 5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID46329459
Molecular FormulaC22H19ClN2O4S
Molecular Weight442.92 g/mol
Exact Mass442.08
IUPAC Name5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(-c3ccc(CSCc4ccccc4Cl)o3)n2)c1OC
InChIInChI=1S/C22H19ClN2O4S/c1-26-18-9-5-7-16(20(18)27-2)21-24-22(29-25-21)19-11-10-15(28-19)13-30-12-14-6-3-4-8-17(14)23/h3-11H,12-13H2,1-2H3
InChIKeyGGYOQQWFNYZAAX-UHFFFAOYSA-N
XLogP6.10
TPSA70.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.92
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole (CID 46329459) is 5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole is COc1cccc(-c2noc(-c3ccc(CSCc4ccccc4Cl)o3)n2)c1OC.
What is the InChIKey of 5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is GGYOQQWFNYZAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4S/c1-26-18-9-5-7-16(20(18)27-2)21-24-22(29-25-21)19-11-10-15(28-19)13-30-12-14-6-3-4-8-17(14)23/h3-11H,12-13H2,1-2H3.
What are the key properties of 5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole?
5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 442.92 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2-chlorophenyl)methylsulfanylmethyl]furan-2-yl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 46329459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).