2-(3-methylphenyl)-5-(3-naphthalen-2-ylsulfonylprop-2-enylsulfanyl)-1,3,4-oxadiazole

C22H18N2O3S2 — CID 3418647

IUPAC2-(3-methylphenyl)-5-(3-naphthalen-2-ylsulfonylprop-2-enylsulfanyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(SCC=CS(=O)(=O)c3ccc4ccccc4c3)o2)c1
InChIInChI=1S/C22H18N2O3S2/c1-16-6-4-9-19(14-16)21-23-24-22(27-21)28-12-5-13-29(25,26)20-11-10-17-7-2-3-8-18(17)15-20/h2-11,13-15H,12H2,1H3
InChIKeyLSWPNWBARGUKDV-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.28
Rot. Bonds6

About 2-(3-methylphenyl)-5-(3-naphthalen-2-ylsulfonylprop-2-enylsulfanyl)-1,3,4-oxadiazole

2-(3-methylphenyl)-5-(3-naphthalen-2-ylsulfonylprop-2-enylsulfanyl)-1,3,4-oxadiazole (PubChem CID 3418647) has the molecular formula C22H18N2O3S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-(3-methylphenyl)-5-(3-naphthalen-2-ylsulfonylprop-2-enylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-methylphenyl)-5-(3-naphthalen-2-ylsulfonylprop-2-enylsulfanyl)-1,3,4-oxadiazole
PubChem CID3418647
Molecular FormulaC22H18N2O3S2
Molecular Weight422.53 g/mol
Exact Mass422.08
IUPAC Name2-(3-methylphenyl)-5-(3-naphthalen-2-ylsulfonylprop-2-enylsulfanyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(SCC=CS(=O)(=O)c3ccc4ccccc4c3)o2)c1
InChIInChI=1S/C22H18N2O3S2/c1-16-6-4-9-19(14-16)21-23-24-22(27-21)28-12-5-13-29(25,26)20-11-10-17-7-2-3-8-18(17)15-20/h2-11,13-15H,12H2,1H3
InChIKeyLSWPNWBARGUKDV-UHFFFAOYSA-N
XLogP5.28
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methylphenyl)-5-[3-(4-nitrophenyl)sulfonylprop-2-enylsulfanyl]-1,3,4-oxadiazole
CID 3485875
2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7417780
2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
CID 858898
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 865831
1-(1-benzofuran-2-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7682773
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7818158
2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole
CID 46409346
2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 861640
3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 92644550
4-[3-[5-(3-phenylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine
CID 4880490
2-(4-methoxyphenyl)-5-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46435511
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide
CID 4241304

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-5-(3-naphthalen-2-ylsulfonylprop-2-enylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-methylphenyl)-5-(3-naphthalen-2-ylsulfonylprop-2-enylsulfanyl)-1,3,4-oxadiazole (CID 3418647) is 2-(3-methylphenyl)-5-(3-naphthalen-2-ylsulfonylprop-2-enylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-methylphenyl)-5-(3-naphthalen-2-ylsulfonylprop-2-enylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-methylphenyl)-5-(3-naphthalen-2-ylsulfonylprop-2-enylsulfanyl)-1,3,4-oxadiazole is Cc1cccc(-c2nnc(SCC=CS(=O)(=O)c3ccc4ccccc4c3)o2)c1.
What is the InChIKey of 2-(3-methylphenyl)-5-(3-naphthalen-2-ylsulfonylprop-2-enylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is LSWPNWBARGUKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S2/c1-16-6-4-9-19(14-16)21-23-24-22(27-21)28-12-5-13-29(25,26)20-11-10-17-7-2-3-8-18(17)15-20/h2-11,13-15H,12H2,1H3.
What are the key properties of 2-(3-methylphenyl)-5-(3-naphthalen-2-ylsulfonylprop-2-enylsulfanyl)-1,3,4-oxadiazole?
2-(3-methylphenyl)-5-(3-naphthalen-2-ylsulfonylprop-2-enylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 422.53 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-5-(3-naphthalen-2-ylsulfonylprop-2-enylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 3418647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).