2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole

C16H13N3O4S — CID 46264584

IUPAC2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(SCCOc3ccccc3)o2)cc1
InChIInChI=1S/C16H13N3O4S/c20-19(21)13-8-6-12(7-9-13)15-17-18-16(23-15)24-11-10-22-14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeyBOLKKPLLSZYECC-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.82
Rot. Bonds7

About 2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole

2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 46264584) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
PubChem CID46264584
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(SCCOc3ccccc3)o2)cc1
InChIInChI=1S/C16H13N3O4S/c20-19(21)13-8-6-12(7-9-13)15-17-18-16(23-15)24-11-10-22-14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeyBOLKKPLLSZYECC-UHFFFAOYSA-N
XLogP3.82
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole
CID 55882412
2-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653
2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole
CID 177495649
2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 60545180
1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1084434
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7417827
2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 43952651
2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole
CID 46409346
2-(4-nitrophenyl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 30777574
2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 60515408
(4-methoxyphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 46266344
2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 23010008

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole (CID 46264584) is 2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(-c2nnc(SCCOc3ccccc3)o2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is BOLKKPLLSZYECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c20-19(21)13-8-6-12(7-9-13)15-17-18-16(23-15)24-11-10-22-14-4-2-1-3-5-14/h1-9H,10-11H2.
What are the key properties of 2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole?
2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 343.36 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 46264584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).