N-benzyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide

C33H27N3O4S — CID 23745227

About N-benzyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide

N-benzyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide (PubChem CID 23745227) has the molecular formula C33H27N3O4S and a molecular weight of 561.66 g/mol. Its IUPAC name is N-benzyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-benzyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide
• PubChem CID: 23745227
• Molecular Formula: C33H27N3O4S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.17
• IUPAC Name: N-benzyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide
• SMILES: COc1ccc(C(=O)N(Cc2ccccc2)C2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)cc1
• InChI: InChI=1S/C33H27N3O4S/c1-21-8-17-27-29(18-21)41-31(34-27)23-9-13-25(14-10-23)36-30(37)19-28(33(36)39)35(20-22-6-4-3-5-7-22)32(38)24-11-15-26(40-2)16-12-24/h3-18,28H,19-20H2,1-2H3
• InChIKey: CSTSBFILXBPYSU-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 79.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide?

The IUPAC name of N-benzyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide (CID 23745227) is N-benzyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide.

What is the SMILES notation for N-benzyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide?

The canonical SMILES for N-benzyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide is COc1ccc(C(=O)N(Cc2ccccc2)C2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)cc1.

What is the InChIKey of N-benzyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide?

The InChIKey is CSTSBFILXBPYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O4S/c1-21-8-17-27-29(18-21)41-31(34-27)23-9-13-25(14-10-23)36-30(37)19-28(33(36)39)35(20-22-6-4-3-5-7-22)32(38)24-11-15-26(40-2)16-12-24/h3-18,28H,19-20H2,1-2H3.

What are the key properties of N-benzyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide?

N-benzyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide has a molecular weight of 561.66 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 23745227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).