3-(furan-2-yl)-5-(4-isothiocyanatophenyl)-1,2,4-oxadiazole

C13H7N3O2S — CID 21390694

IUPAC3-(furan-2-yl)-5-(4-isothiocyanatophenyl)-1,2,4-oxadiazole
SMILESS=C=Nc1ccc(-c2nc(-c3ccco3)no2)cc1
InChIInChI=1S/C13H7N3O2S/c19-8-14-10-5-3-9(4-6-10)13-15-12(16-18-13)11-2-1-7-17-11/h1-7H
InChIKeyJVHXEMHYRFONHE-UHFFFAOYSA-N
MW269.29 g/mol
LogP3.73
Rot. Bonds3

About 3-(furan-2-yl)-5-(4-isothiocyanatophenyl)-1,2,4-oxadiazole

3-(furan-2-yl)-5-(4-isothiocyanatophenyl)-1,2,4-oxadiazole (PubChem CID 21390694) has the molecular formula C13H7N3O2S and a molecular weight of 269.29 g/mol. Its IUPAC name is 3-(furan-2-yl)-5-(4-isothiocyanatophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(furan-2-yl)-5-(4-isothiocyanatophenyl)-1,2,4-oxadiazole
PubChem CID21390694
Molecular FormulaC13H7N3O2S
Molecular Weight269.29 g/mol
Exact Mass269.03
IUPAC Name3-(furan-2-yl)-5-(4-isothiocyanatophenyl)-1,2,4-oxadiazole
SMILESS=C=Nc1ccc(-c2nc(-c3ccco3)no2)cc1
InChIInChI=1S/C13H7N3O2S/c19-8-14-10-5-3-9(4-6-10)13-15-12(16-18-13)11-2-1-7-17-11/h1-7H
InChIKeyJVHXEMHYRFONHE-UHFFFAOYSA-N
XLogP3.73
TPSA64.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-5-(4-isothiocyanatophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(furan-2-yl)-5-(4-isothiocyanatophenyl)-1,2,4-oxadiazole (CID 21390694) is 3-(furan-2-yl)-5-(4-isothiocyanatophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(furan-2-yl)-5-(4-isothiocyanatophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(furan-2-yl)-5-(4-isothiocyanatophenyl)-1,2,4-oxadiazole is S=C=Nc1ccc(-c2nc(-c3ccco3)no2)cc1.
What is the InChIKey of 3-(furan-2-yl)-5-(4-isothiocyanatophenyl)-1,2,4-oxadiazole?
The InChIKey is JVHXEMHYRFONHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O2S/c19-8-14-10-5-3-9(4-6-10)13-15-12(16-18-13)11-2-1-7-17-11/h1-7H.
What are the key properties of 3-(furan-2-yl)-5-(4-isothiocyanatophenyl)-1,2,4-oxadiazole?
3-(furan-2-yl)-5-(4-isothiocyanatophenyl)-1,2,4-oxadiazole has a molecular weight of 269.29 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-5-(4-isothiocyanatophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 21390694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).