2-[(3-nitrophenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole

C17H13N3O3S — CID 6110349

IUPAC2-[(3-nitrophenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(CSc2nnc(/C=C/c3ccccc3)o2)c1
InChIInChI=1S/C17H13N3O3S/c21-20(22)15-8-4-7-14(11-15)12-24-17-19-18-16(23-17)10-9-13-5-2-1-3-6-13/h1-11H,12H2/b10-9+
InChIKeyAYXIDLCNKLOUOR-MDZDMXLPSA-N
MW339.38 g/mol
LogP4.44
Rot. Bonds6

About 2-[(3-nitrophenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole

2-[(3-nitrophenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole (PubChem CID 6110349) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole
PubChem CID6110349
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name2-[(3-nitrophenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(CSc2nnc(/C=C/c3ccccc3)o2)c1
InChIInChI=1S/C17H13N3O3S/c21-20(22)15-8-4-7-14(11-15)12-24-17-19-18-16(23-17)10-9-13-5-2-1-3-6-13/h1-11H,12H2/b10-9+
InChIKeyAYXIDLCNKLOUOR-MDZDMXLPSA-N
XLogP4.44
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(3,5-Dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole
CID 86301076
2-Methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1084442
2-Methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1467973
2-[(E)-2-(4-fluorophenyl)ethenyl]-5-(4-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 141479175
2,5-bis[(E)-2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole
CID 5985924
2-[(3-Fluoro-4-nitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole
CID 80170167
2-[(2-Fluoro-3-nitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole
CID 107349701
2-[(2-Fluoro-5-nitrophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
CID 136574640
2,5-Bis[2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole
CID 300768
2-(6-Cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 71212360
2-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole
CID 86682822
2-Methyl-5-[2-(4-nitrophenyl)ethenyl]-1,3,4-oxadiazole
CID 123245411

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole (CID 6110349) is 2-[(3-nitrophenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-nitrophenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-nitrophenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole is O=[N+]([O-])c1cccc(CSc2nnc(/C=C/c3ccccc3)o2)c1.
What is the InChIKey of 2-[(3-nitrophenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole?
The InChIKey is AYXIDLCNKLOUOR-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H13N3O3S/c21-20(22)15-8-4-7-14(11-15)12-24-17-19-18-16(23-17)10-9-13-5-2-1-3-6-13/h1-11H,12H2/b10-9+.
What are the key properties of 2-[(3-nitrophenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole?
2-[(3-nitrophenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole has a molecular weight of 339.38 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 6110349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).