[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

C20H19N3O6S — CID 55552944

About [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (PubChem CID 55552944) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

• Compound Name: [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
• PubChem CID: 55552944
• Molecular Formula: C20H19N3O6S
• Molecular Weight: 429.45 g/mol
• Exact Mass: 429.10
• IUPAC Name: [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
• SMILES: COc1ccc(-c2nc(COC(=O)c3cccc(N4CCCS4(=O)=O)c3)no2)cc1
• InChI: InChI=1S/C20H19N3O6S/c1-27-17-8-6-14(7-9-17)19-21-18(22-29-19)13-28-20(24)15-4-2-5-16(12-15)23-10-3-11-30(23,25)26/h2,4-9,12H,3,10-11,13H2,1H3
• InChIKey: KIOKAIWQDWUVFG-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 111.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.45
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?

The IUPAC name of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (CID 55552944) is [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

What is the SMILES notation for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?

The canonical SMILES for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is COc1ccc(-c2nc(COC(=O)c3cccc(N4CCCS4(=O)=O)c3)no2)cc1.

What is the InChIKey of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?

The InChIKey is KIOKAIWQDWUVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-27-17-8-6-14(7-9-17)19-21-18(22-29-19)13-28-20(24)15-4-2-5-16(12-15)23-10-3-11-30(23,25)26/h2,4-9,12H,3,10-11,13H2,1H3.

What are the key properties of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?

[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate has a molecular weight of 429.45 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 55552944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).