2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide

C21H20N4O4S — CID 40983465

About 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide

2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 40983465) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 40983465
• Molecular Formula: C21H20N4O4S
• Molecular Weight: 424.48 g/mol
• Exact Mass: 424.12
• IUPAC Name: 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
• SMILES: CCOc1cccc2sc(N(Cc3cccnc3)C(=O)CN3C(=O)CCC3=O)nc12
• InChI: InChI=1S/C21H20N4O4S/c1-2-29-15-6-3-7-16-20(15)23-21(30-16)25(12-14-5-4-10-22-11-14)19(28)13-24-17(26)8-9-18(24)27/h3-7,10-11H,2,8-9,12-13H2,1H3
• InChIKey: UYFZYEILQYJCPK-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 40983465) is 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide is CCOc1cccc2sc(N(Cc3cccnc3)C(=O)CN3C(=O)CCC3=O)nc12.

What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is UYFZYEILQYJCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-2-29-15-6-3-7-16-20(15)23-21(30-16)25(12-14-5-4-10-22-11-14)19(28)13-24-17(26)8-9-18(24)27/h3-7,10-11H,2,8-9,12-13H2,1H3.

What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?

2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 424.48 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 40983465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).