2-[2-(4-methylphenyl)ethenyl]-5-[2-(4-methylphenyl)sulfonylethenylsulfonylmethyl]-1,3,4-oxadiazole

C21H20N2O5S2 — CID 138377355

IUPAC2-[2-(4-methylphenyl)ethenyl]-5-[2-(4-methylphenyl)sulfonylethenylsulfonylmethyl]-1,3,4-oxadiazole
SMILESCc1ccc(C=Cc2nnc(CS(=O)(=O)C=CS(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C21H20N2O5S2/c1-16-3-7-18(8-4-16)9-12-20-22-23-21(28-20)15-29(24,25)13-14-30(26,27)19-10-5-17(2)6-11-19/h3-14H,15H2,1-2H3
InChIKeyNVOQMIQEGWXVMZ-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.72
Rot. Bonds7

About 2-[2-(4-methylphenyl)ethenyl]-5-[2-(4-methylphenyl)sulfonylethenylsulfonylmethyl]-1,3,4-oxadiazole

2-[2-(4-methylphenyl)ethenyl]-5-[2-(4-methylphenyl)sulfonylethenylsulfonylmethyl]-1,3,4-oxadiazole (PubChem CID 138377355) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)ethenyl]-5-[2-(4-methylphenyl)sulfonylethenylsulfonylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)ethenyl]-5-[2-(4-methylphenyl)sulfonylethenylsulfonylmethyl]-1,3,4-oxadiazole
PubChem CID138377355
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name2-[2-(4-methylphenyl)ethenyl]-5-[2-(4-methylphenyl)sulfonylethenylsulfonylmethyl]-1,3,4-oxadiazole
SMILESCc1ccc(C=Cc2nnc(CS(=O)(=O)C=CS(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C21H20N2O5S2/c1-16-3-7-18(8-4-16)9-12-20-22-23-21(28-20)15-29(24,25)13-14-30(26,27)19-10-5-17(2)6-11-19/h3-14H,15H2,1-2H3
InChIKeyNVOQMIQEGWXVMZ-UHFFFAOYSA-N
XLogP3.72
TPSA107.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-(4-methylphenyl)ethenyl]-5-[2-(4-methylphenyl)sulfonylethenylsulfonylmethyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

4-methylbenzyl 5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl sulfide
CID 5923850
2-(Phenylsulfonylethenesulfonylmethyl)-5-styryl-1,3,4-oxadiazole
CID 138377294
2-(4-Methylbenzoylethenesulfonylmethyl)-5-(4-methylstyryl)-1,3,4-oxadiazole
CID 138377320
2-(4-Chlorophenylsulfonylethenesulfonylmethyl)-5-(4-chlorostyryl)-1,3,4-oxadiazole
CID 138377356
2-Phenyl-1-[5-(2-phenyl-1-sulfoethenyl)-1,3,4-oxadiazol-2-yl]ethenesulfonic acid
CID 163965938
2-{[(4-Methylphenyl)methyl]sulfanyl}-5-(2-phenylethenyl)-1,3,4-oxadiazole
CID 3791200
2-Methyl-5-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonylethenyl]-1,3,4-oxadiazole
CID 35674337
2-methyl-5-[(Z)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonylethenyl]-1,3,4-oxadiazole
CID 39818535
2-(benzenesulfonylmethyl)-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole
CID 46180408
2-(benzenesulfonylmethyl)-5-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,4-oxadiazole
CID 46180409
2-[(4-methylphenyl)sulfonylmethyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole
CID 46180410
2-[(4-chlorophenyl)sulfonylmethyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole
CID 46180411

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)ethenyl]-5-[2-(4-methylphenyl)sulfonylethenylsulfonylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(4-methylphenyl)ethenyl]-5-[2-(4-methylphenyl)sulfonylethenylsulfonylmethyl]-1,3,4-oxadiazole (CID 138377355) is 2-[2-(4-methylphenyl)ethenyl]-5-[2-(4-methylphenyl)sulfonylethenylsulfonylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(4-methylphenyl)ethenyl]-5-[2-(4-methylphenyl)sulfonylethenylsulfonylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(4-methylphenyl)ethenyl]-5-[2-(4-methylphenyl)sulfonylethenylsulfonylmethyl]-1,3,4-oxadiazole is Cc1ccc(C=Cc2nnc(CS(=O)(=O)C=CS(=O)(=O)c3ccc(C)cc3)o2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)ethenyl]-5-[2-(4-methylphenyl)sulfonylethenylsulfonylmethyl]-1,3,4-oxadiazole?
The InChIKey is NVOQMIQEGWXVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-16-3-7-18(8-4-16)9-12-20-22-23-21(28-20)15-29(24,25)13-14-30(26,27)19-10-5-17(2)6-11-19/h3-14H,15H2,1-2H3.
What are the key properties of 2-[2-(4-methylphenyl)ethenyl]-5-[2-(4-methylphenyl)sulfonylethenylsulfonylmethyl]-1,3,4-oxadiazole?
2-[2-(4-methylphenyl)ethenyl]-5-[2-(4-methylphenyl)sulfonylethenylsulfonylmethyl]-1,3,4-oxadiazole has a molecular weight of 444.53 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)ethenyl]-5-[2-(4-methylphenyl)sulfonylethenylsulfonylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 138377355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).