2-(3-methylphenyl)-5-[3-(4-nitrophenyl)sulfonylprop-2-enylsulfanyl]-1,3,4-oxadiazole

C18H15N3O5S2 — CID 3485875

IUPAC2-(3-methylphenyl)-5-[3-(4-nitrophenyl)sulfonylprop-2-enylsulfanyl]-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(SCC=CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C18H15N3O5S2/c1-13-4-2-5-14(12-13)17-19-20-18(26-17)27-10-3-11-28(24,25)16-8-6-15(7-9-16)21(22)23/h2-9,11-12H,10H2,1H3
InChIKeyZRILCKCSNYAZQA-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.03
Rot. Bonds7

About 2-(3-methylphenyl)-5-[3-(4-nitrophenyl)sulfonylprop-2-enylsulfanyl]-1,3,4-oxadiazole

2-(3-methylphenyl)-5-[3-(4-nitrophenyl)sulfonylprop-2-enylsulfanyl]-1,3,4-oxadiazole (PubChem CID 3485875) has the molecular formula C18H15N3O5S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-(3-methylphenyl)-5-[3-(4-nitrophenyl)sulfonylprop-2-enylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-methylphenyl)-5-[3-(4-nitrophenyl)sulfonylprop-2-enylsulfanyl]-1,3,4-oxadiazole
PubChem CID3485875
Molecular FormulaC18H15N3O5S2
Molecular Weight417.47 g/mol
Exact Mass417.05
IUPAC Name2-(3-methylphenyl)-5-[3-(4-nitrophenyl)sulfonylprop-2-enylsulfanyl]-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(SCC=CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C18H15N3O5S2/c1-13-4-2-5-14(12-13)17-19-20-18(26-17)27-10-3-11-28(24,25)16-8-6-15(7-9-16)21(22)23/h2-9,11-12H,10H2,1H3
InChIKeyZRILCKCSNYAZQA-UHFFFAOYSA-N
XLogP4.03
TPSA116.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylphenyl)-5-(3-naphthalen-2-ylsulfonylprop-2-enylsulfanyl)-1,3,4-oxadiazole
CID 3418647
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide
CID 3311376
2-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole
CID 9344875
2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 9344987
2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
N-[(4-chlorophenyl)methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3128711
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 9344110
2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7417780
2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 9344233
2-[(3-fluorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9344535
2-[(4-chlorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 808887
2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
CID 858898

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-5-[3-(4-nitrophenyl)sulfonylprop-2-enylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-methylphenyl)-5-[3-(4-nitrophenyl)sulfonylprop-2-enylsulfanyl]-1,3,4-oxadiazole (CID 3485875) is 2-(3-methylphenyl)-5-[3-(4-nitrophenyl)sulfonylprop-2-enylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-methylphenyl)-5-[3-(4-nitrophenyl)sulfonylprop-2-enylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-methylphenyl)-5-[3-(4-nitrophenyl)sulfonylprop-2-enylsulfanyl]-1,3,4-oxadiazole is Cc1cccc(-c2nnc(SCC=CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)o2)c1.
What is the InChIKey of 2-(3-methylphenyl)-5-[3-(4-nitrophenyl)sulfonylprop-2-enylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is ZRILCKCSNYAZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S2/c1-13-4-2-5-14(12-13)17-19-20-18(26-17)27-10-3-11-28(24,25)16-8-6-15(7-9-16)21(22)23/h2-9,11-12H,10H2,1H3.
What are the key properties of 2-(3-methylphenyl)-5-[3-(4-nitrophenyl)sulfonylprop-2-enylsulfanyl]-1,3,4-oxadiazole?
2-(3-methylphenyl)-5-[3-(4-nitrophenyl)sulfonylprop-2-enylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 417.47 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-5-[3-(4-nitrophenyl)sulfonylprop-2-enylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 3485875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).