[2-oxo-2-(2-phenoxyanilino)ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate

C25H21N3O5S — CID 30392133

About [2-oxo-2-(2-phenoxyanilino)ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate

[2-oxo-2-(2-phenoxyanilino)ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate (PubChem CID 30392133) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is [2-oxo-2-(2-phenoxyanilino)ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-(2-phenoxyanilino)ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
• PubChem CID: 30392133
• Molecular Formula: C25H21N3O5S
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.12
• IUPAC Name: [2-oxo-2-(2-phenoxyanilino)ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
• SMILES: Cc1noc(CSc2ccccc2C(=O)OCC(=O)Nc2ccccc2Oc2ccccc2)n1
• InChI: InChI=1S/C25H21N3O5S/c1-17-26-24(33-28-17)16-34-22-14-8-5-11-19(22)25(30)31-15-23(29)27-20-12-6-7-13-21(20)32-18-9-3-2-4-10-18/h2-14H,15-16H2,1H3,(H,27,29)
• InChIKey: LRTRASJTJGDSTD-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 103.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenoxyanilino)ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?

The IUPAC name of [2-oxo-2-(2-phenoxyanilino)ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate (CID 30392133) is [2-oxo-2-(2-phenoxyanilino)ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate.

What is the SMILES notation for [2-oxo-2-(2-phenoxyanilino)ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?

The canonical SMILES for [2-oxo-2-(2-phenoxyanilino)ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate is Cc1noc(CSc2ccccc2C(=O)OCC(=O)Nc2ccccc2Oc2ccccc2)n1.

What is the InChIKey of [2-oxo-2-(2-phenoxyanilino)ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?

The InChIKey is LRTRASJTJGDSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-17-26-24(33-28-17)16-34-22-14-8-5-11-19(22)25(30)31-15-23(29)27-20-12-6-7-13-21(20)32-18-9-3-2-4-10-18/h2-14H,15-16H2,1H3,(H,27,29).

What are the key properties of [2-oxo-2-(2-phenoxyanilino)ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?

[2-oxo-2-(2-phenoxyanilino)ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate has a molecular weight of 475.53 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(2-phenoxyanilino)ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 30392133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).