2-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

C17H15N3O4S — CID 2225578

IUPAC2-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C17H15N3O4S/c1-23-15-8-4-12(5-9-15)10-16-18-19-17(24-16)25-11-13-2-6-14(7-3-13)20(21)22/h2-9H,10-11H2,1H3
InChIKeyTUTFKQIOTHPXAR-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.87
Rot. Bonds7

About 2-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

2-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 2225578) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID2225578
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name2-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C17H15N3O4S/c1-23-15-8-4-12(5-9-15)10-16-18-19-17(24-16)25-11-13-2-6-14(7-3-13)20(21)22/h2-9H,10-11H2,1H3
InChIKeyTUTFKQIOTHPXAR-UHFFFAOYSA-N
XLogP3.87
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 2225578) is 2-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is COc1ccc(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is TUTFKQIOTHPXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-23-15-8-4-12(5-9-15)10-16-18-19-17(24-16)25-11-13-2-6-14(7-3-13)20(21)22/h2-9H,10-11H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 357.39 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2225578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).