4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile

C23H19N5O4S — CID 55390580

About 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile

4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile (PubChem CID 55390580) has the molecular formula C23H19N5O4S and a molecular weight of 461.50 g/mol. Its IUPAC name is 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile.

Molecular Properties

• Compound Name: 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
• PubChem CID: 55390580
• Molecular Formula: C23H19N5O4S
• Molecular Weight: 461.50 g/mol
• Exact Mass: 461.12
• IUPAC Name: 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
• SMILES: CN1C(=C(C#N)C(=O)CSc2nnc(C3COc4ccccc4O3)o2)N(C)c2ccccc21
• InChI: InChI=1S/C23H19N5O4S/c1-27-15-7-3-4-8-16(15)28(2)22(27)14(11-24)17(29)13-33-23-26-25-21(32-23)20-12-30-18-9-5-6-10-19(18)31-20/h3-10,20H,12-13H2,1-2H3
• InChIKey: BJWQSONSPCYWDZ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 104.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.50
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile?

The IUPAC name of 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile (CID 55390580) is 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile.

What is the SMILES notation for 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile?

The canonical SMILES for 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile is CN1C(=C(C#N)C(=O)CSc2nnc(C3COc4ccccc4O3)o2)N(C)c2ccccc21.

What is the InChIKey of 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile?

The InChIKey is BJWQSONSPCYWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4S/c1-27-15-7-3-4-8-16(15)28(2)22(27)14(11-24)17(29)13-33-23-26-25-21(32-23)20-12-30-18-9-5-6-10-19(18)31-20/h3-10,20H,12-13H2,1-2H3.

What are the key properties of 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile?

4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile has a molecular weight of 461.50 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile is sourced from PubChem (CID 55390580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).