2-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole

C17H13N3O3S — CID 9344875

IUPAC2-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2nnc(SC/C=C/c3ccccc3)o2)c1
InChIInChI=1S/C17H13N3O3S/c21-20(22)15-10-4-9-14(12-15)16-18-19-17(23-16)24-11-5-8-13-6-2-1-3-7-13/h1-10,12H,11H2/b8-5+
InChIKeyWDSBUFTTWUKAQT-VMPITWQZSA-N
MW339.38 g/mol
LogP4.45
Rot. Bonds6

About 2-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole

2-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole (PubChem CID 9344875) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole
PubChem CID9344875
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name2-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2nnc(SC/C=C/c3ccccc3)o2)c1
InChIInChI=1S/C17H13N3O3S/c21-20(22)15-10-4-9-14(12-15)16-18-19-17(23-16)24-11-5-8-13-6-2-1-3-7-13/h1-10,12H,11H2/b8-5+
InChIKeyWDSBUFTTWUKAQT-VMPITWQZSA-N
XLogP4.45
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 ≤ 54.45
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-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
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-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 9344987
N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1084433
1-(3-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 967579
1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 9345290
4-[3-[5-(3-phenylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine
CID 4880490
2-(3-methylphenyl)-5-[3-(4-nitrophenyl)sulfonylprop-2-enylsulfanyl]-1,3,4-oxadiazole
CID 3485875
2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9344969
2-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 1467914

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole (CID 9344875) is 2-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole is O=[N+]([O-])c1cccc(-c2nnc(SC/C=C/c3ccccc3)o2)c1.
What is the InChIKey of 2-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole?
The InChIKey is WDSBUFTTWUKAQT-VMPITWQZSA-N. The full InChI is InChI=1S/C17H13N3O3S/c21-20(22)15-10-4-9-14(12-15)16-18-19-17(23-16)24-11-5-8-13-6-2-1-3-7-13/h1-10,12H,11H2/b8-5+.
What are the key properties of 2-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole?
2-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole has a molecular weight of 339.38 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 9344875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).