N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide

C27H23N3O5S — CID 41115404

About N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide

N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide (PubChem CID 41115404) has the molecular formula C27H23N3O5S and a molecular weight of 501.56 g/mol. Its IUPAC name is N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
• PubChem CID: 41115404
• Molecular Formula: C27H23N3O5S
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.14
• IUPAC Name: N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
• SMILES: COc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12
• InChI: InChI=1S/C27H23N3O5S/c1-34-20-11-12-21(35-2)25-24(20)28-27(36-25)29(16-17-7-4-3-5-8-17)26(33)18-9-6-10-19(15-18)30-22(31)13-14-23(30)32/h3-12,15H,13-14,16H2,1-2H3
• InChIKey: ZFTDXYKIYFDCPW-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 89.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	4.81
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 N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?

The IUPAC name of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide (CID 41115404) is N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?

The canonical SMILES for N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide is COc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12.

What is the InChIKey of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?

The InChIKey is ZFTDXYKIYFDCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5S/c1-34-20-11-12-21(35-2)25-24(20)28-27(36-25)29(16-17-7-4-3-5-8-17)26(33)18-9-6-10-19(15-18)30-22(31)13-14-23(30)32/h3-12,15H,13-14,16H2,1-2H3.

What are the key properties of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?

N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide has a molecular weight of 501.56 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 41115404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).