2-propan-2-yloxy-5-[3-(1-sulfinatooxy-3H-inden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile;rhenium

C21H16N3O5ReS- — CID 142470726

About 2-propan-2-yloxy-5-[3-(1-sulfinatooxy-3H-inden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile;rhenium

2-propan-2-yloxy-5-[3-(1-sulfinatooxy-3H-inden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile;rhenium (PubChem CID 142470726) has the molecular formula C21H16N3O5ReS- and a molecular weight of 608.65 g/mol. Its IUPAC name is 2-propan-2-yloxy-5-[3-(1-sulfinatooxy-3H-inden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile;rhenium.

Molecular Properties

• Compound Name: 2-propan-2-yloxy-5-[3-(1-sulfinatooxy-3H-inden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile;rhenium
• PubChem CID: 142470726
• Molecular Formula: C21H16N3O5ReS-
• Molecular Weight: 608.65 g/mol
• Exact Mass: 609.04
• IUPAC Name: 2-propan-2-yloxy-5-[3-(1-sulfinatooxy-3H-inden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile;rhenium
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC=C4O[S-](=O)=O)no2)cc1C#N.[Re]
• InChI: InChI=1S/C21H16N3O5S.Re/c1-12(2)27-18-8-6-13(10-14(18)11-22)21-23-20(24-28-21)17-5-3-4-16-15(17)7-9-19(16)29-30(25)26;/h3-6,8-10,12H,7H2,1-2H3;/q-1
• InChIKey: PLAHTMUDNMCLJA-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 115.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-5-[3-(1-sulfinatooxy-3H-inden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile;rhenium?

The IUPAC name of 2-propan-2-yloxy-5-[3-(1-sulfinatooxy-3H-inden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile;rhenium (CID 142470726) is 2-propan-2-yloxy-5-[3-(1-sulfinatooxy-3H-inden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile;rhenium.

What is the SMILES notation for 2-propan-2-yloxy-5-[3-(1-sulfinatooxy-3H-inden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile;rhenium?

The canonical SMILES for 2-propan-2-yloxy-5-[3-(1-sulfinatooxy-3H-inden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile;rhenium is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC=C4O[S-](=O)=O)no2)cc1C#N.[Re].

What is the InChIKey of 2-propan-2-yloxy-5-[3-(1-sulfinatooxy-3H-inden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile;rhenium?

The InChIKey is PLAHTMUDNMCLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N3O5S.Re/c1-12(2)27-18-8-6-13(10-14(18)11-22)21-23-20(24-28-21)17-5-3-4-16-15(17)7-9-19(16)29-30(25)26;/h3-6,8-10,12H,7H2,1-2H3;/q-1;.

What are the key properties of 2-propan-2-yloxy-5-[3-(1-sulfinatooxy-3H-inden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile;rhenium?

2-propan-2-yloxy-5-[3-(1-sulfinatooxy-3H-inden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile;rhenium has a molecular weight of 608.65 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-yloxy-5-[3-(1-sulfinatooxy-3H-inden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile;rhenium is sourced from PubChem (CID 142470726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).