2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

C19H15N3O5S — CID 71212360

IUPAC2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(CSc2nnc(C3=COC=C(C4=CC=CCC4)O3)o2)c1
InChIInChI=1S/C19H15N3O5S/c23-22(24)15-8-4-5-13(9-15)12-28-19-21-20-18(27-19)17-11-25-10-16(26-17)14-6-2-1-3-7-14/h1-2,4-6,8-11H,3,7,12H2
InChIKeyHYGRNDMPMFSRSJ-UHFFFAOYSA-N
MW397.41 g/mol
LogP4.73
Rot. Bonds6

About 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 71212360) has the molecular formula C19H15N3O5S and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID71212360
Molecular FormulaC19H15N3O5S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC Name2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(CSc2nnc(C3=COC=C(C4=CC=CCC4)O3)o2)c1
InChIInChI=1S/C19H15N3O5S/c23-22(24)15-8-4-5-13(9-15)12-28-19-21-20-18(27-19)17-11-25-10-16(26-17)14-6-2-1-3-7-14/h1-2,4-6,8-11H,3,7,12H2
InChIKeyHYGRNDMPMFSRSJ-UHFFFAOYSA-N
XLogP4.73
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.73
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 71212360) is 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is O=[N+]([O-])c1cccc(CSc2nnc(C3=COC=C(C4=CC=CCC4)O3)o2)c1.
What is the InChIKey of 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is HYGRNDMPMFSRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5S/c23-22(24)15-8-4-5-13(9-15)12-28-19-21-20-18(27-19)17-11-25-10-16(26-17)14-6-2-1-3-7-14/h1-2,4-6,8-11H,3,7,12H2.
What are the key properties of 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 397.41 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 71212360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).