2-[[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenol

C13H9N3O5S — CID 1467951

IUPAC2-[[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CSc2nnc(-c3ccoc3)o2)c1
InChIInChI=1S/C13H9N3O5S/c17-11-2-1-10(16(18)19)5-9(11)7-22-13-15-14-12(21-13)8-3-4-20-6-8/h1-6,17H,7H2
InChIKeyPYLOMZRNOAMMNI-UHFFFAOYSA-N
MW319.30 g/mol
LogP3.24
Rot. Bonds5

About 2-[[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenol

2-[[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenol (PubChem CID 1467951) has the molecular formula C13H9N3O5S and a molecular weight of 319.30 g/mol. Its IUPAC name is 2-[[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenol
PubChem CID1467951
Molecular FormulaC13H9N3O5S
Molecular Weight319.30 g/mol
Exact Mass319.03
IUPAC Name2-[[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CSc2nnc(-c3ccoc3)o2)c1
InChIInChI=1S/C13H9N3O5S/c17-11-2-1-10(16(18)19)5-9(11)7-22-13-15-14-12(21-13)8-3-4-20-6-8/h1-6,17H,7H2
InChIKeyPYLOMZRNOAMMNI-UHFFFAOYSA-N
XLogP3.24
TPSA115.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
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-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 9344233
2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1084434
2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9344969
2-[(3-fluorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9344535
2-(4-bromophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139250
2-[(4-chlorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 808887
2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7816073
N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1084433
2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 9344987
1-(3-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 967579
2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1490571

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenol?
The IUPAC name of 2-[[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenol (CID 1467951) is 2-[[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenol.
What is the SMILES notation for 2-[[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenol?
The canonical SMILES for 2-[[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(CSc2nnc(-c3ccoc3)o2)c1.
What is the InChIKey of 2-[[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenol?
The InChIKey is PYLOMZRNOAMMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O5S/c17-11-2-1-10(16(18)19)5-9(11)7-22-13-15-14-12(21-13)8-3-4-20-6-8/h1-6,17H,7H2.
What are the key properties of 2-[[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenol?
2-[[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenol has a molecular weight of 319.30 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-nitrophenol is sourced from PubChem (CID 1467951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).