3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide

C25H21N3O5S — CID 30706513

About 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide

3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (PubChem CID 30706513) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 30706513
• Molecular Formula: C25H21N3O5S
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.12
• IUPAC Name: 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• SMILES: CCOc1ccc2nc(N(Cc3ccco3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1
• InChI: InChI=1S/C25H21N3O5S/c1-2-32-18-8-9-20-21(14-18)34-25(26-20)27(15-19-7-4-12-33-19)24(31)16-5-3-6-17(13-16)28-22(29)10-11-23(28)30/h3-9,12-14H,2,10-11,15H2,1H3
• InChIKey: UJAXKOYNTFYDFC-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 92.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	4.79
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 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (CID 30706513) is 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is CCOc1ccc2nc(N(Cc3ccco3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1.

What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The InChIKey is UJAXKOYNTFYDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-2-32-18-8-9-20-21(14-18)34-25(26-20)27(15-19-7-4-12-33-19)24(31)16-5-3-6-17(13-16)28-22(29)10-11-23(28)30/h3-9,12-14H,2,10-11,15H2,1H3.

What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide has a molecular weight of 475.53 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 30706513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).