5-[5-[(2,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole

C22H20N2O4S2 — CID 53077096

IUPAC5-[5-[(2,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
SMILESCSc1ccc(-c2noc(-c3ccc(CS(=O)(=O)c4ccc(C)cc4C)o3)n2)cc1
InChIInChI=1S/C22H20N2O4S2/c1-14-4-11-20(15(2)12-14)30(25,26)13-17-7-10-19(27-17)22-23-21(24-28-22)16-5-8-18(29-3)9-6-16/h4-12H,13H2,1-3H3
InChIKeySXHHPMRMCYCZHA-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.31
Rot. Bonds6

About 5-[5-[(2,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole

5-[5-[(2,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole (PubChem CID 53077096) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 5-[5-[(2,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-[(2,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
PubChem CID53077096
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC Name5-[5-[(2,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
SMILESCSc1ccc(-c2noc(-c3ccc(CS(=O)(=O)c4ccc(C)cc4C)o3)n2)cc1
InChIInChI=1S/C22H20N2O4S2/c1-14-4-11-20(15(2)12-14)30(25,26)13-17-7-10-19(27-17)22-23-21(24-28-22)16-5-8-18(29-3)9-6-16/h4-12H,13H2,1-3H3
InChIKeySXHHPMRMCYCZHA-UHFFFAOYSA-N
XLogP5.31
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[5-[(2,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(4-ethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077132
3-(3,4,5-trimethoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077233
3-(4-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077147
3-(4-bromophenyl)-5-[5-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077064
3-(2-methylphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53076988
3-(2-methoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077236
2-methyl-4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 106847232
5-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 53077033
3-(3-ethoxyphenyl)-5-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 45499683
3-(3-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077146
N-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]methanesulfonamide
CID 71973851
2-methyl-5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 106850093

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[5-[(2,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole (CID 53077096) is 5-[5-[(2,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-[(2,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-[(2,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole is CSc1ccc(-c2noc(-c3ccc(CS(=O)(=O)c4ccc(C)cc4C)o3)n2)cc1.
What is the InChIKey of 5-[5-[(2,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
The InChIKey is SXHHPMRMCYCZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-14-4-11-20(15(2)12-14)30(25,26)13-17-7-10-19(27-17)22-23-21(24-28-22)16-5-8-18(29-3)9-6-16/h4-12H,13H2,1-3H3.
What are the key properties of 5-[5-[(2,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
5-[5-[(2,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole has a molecular weight of 440.55 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2,4-dimethylphenyl)sulfonylmethyl]furan-2-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53077096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).