N-(1,3-benzothiazol-2-yl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide

C27H23N3O4S — CID 55381075

About N-(1,3-benzothiazol-2-yl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide

N-(1,3-benzothiazol-2-yl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide (PubChem CID 55381075) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide
• PubChem CID: 55381075
• Molecular Formula: C27H23N3O4S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.14
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide
• SMILES: CCOc1ccc(N(C(=O)c2ccc(CN3C(=O)CCC3=O)cc2)c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C27H23N3O4S/c1-2-34-21-13-11-20(12-14-21)30(27-28-22-5-3-4-6-23(22)35-27)26(33)19-9-7-18(8-10-19)17-29-24(31)15-16-25(29)32/h3-14H,2,15-17H2,1H3
• InChIKey: YZRRBTGXDVPRTO-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 79.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	5.32
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-(1,3-benzothiazol-2-yl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide (CID 55381075) is N-(1,3-benzothiazol-2-yl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide.

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

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide is CCOc1ccc(N(C(=O)c2ccc(CN3C(=O)CCC3=O)cc2)c2nc3ccccc3s2)cc1.

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

The InChIKey is YZRRBTGXDVPRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-2-34-21-13-11-20(12-14-21)30(27-28-22-5-3-4-6-23(22)35-27)26(33)19-9-7-18(8-10-19)17-29-24(31)15-16-25(29)32/h3-14H,2,15-17H2,1H3.

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

N-(1,3-benzothiazol-2-yl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide has a molecular weight of 485.57 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide is sourced from PubChem (CID 55381075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).