N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide

C23H23BrN4O3S — CID 43963684

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide (PubChem CID 43963684) has the molecular formula C23H23BrN4O3S and a molecular weight of 515.43 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
• PubChem CID: 43963684
• Molecular Formula: C23H23BrN4O3S
• Molecular Weight: 515.43 g/mol
• Exact Mass: 514.07
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
• SMILES: CN(C)CCCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C23H23BrN4O3S/c1-26(2)11-4-12-27(23-25-18-8-7-16(24)14-19(18)32-23)22(31)15-5-3-6-17(13-15)28-20(29)9-10-21(28)30/h3,5-8,13-14H,4,9-12H2,1-2H3
• InChIKey: DXMMDXGNCVNQMV-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.43
LogP ≤ 5	4.31
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-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide (CID 43963684) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide is CN(C)CCCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc2ccc(Br)cc2s1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?

The InChIKey is DXMMDXGNCVNQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O3S/c1-26(2)11-4-12-27(23-25-18-8-7-16(24)14-19(18)32-23)22(31)15-5-3-6-17(13-15)28-20(29)9-10-21(28)30/h3,5-8,13-14H,4,9-12H2,1-2H3.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide has a molecular weight of 515.43 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 43963684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).