N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide

C22H20BrN3O3S2 — CID 23972949

About N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide

N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide (PubChem CID 23972949) has the molecular formula C22H20BrN3O3S2 and a molecular weight of 518.46 g/mol. Its IUPAC name is N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
• PubChem CID: 23972949
• Molecular Formula: C22H20BrN3O3S2
• Molecular Weight: 518.46 g/mol
• Exact Mass: 517.01
• IUPAC Name: N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
• SMILES: O=C1CC(N(Cc2ccccc2)C(=O)CSC2=NCCS2)C(=O)N1c1ccc(Br)cc1
• InChI: InChI=1S/C22H20BrN3O3S2/c23-16-6-8-17(9-7-16)26-19(27)12-18(21(26)29)25(13-15-4-2-1-3-5-15)20(28)14-31-22-24-10-11-30-22/h1-9,18H,10-14H2
• InChIKey: NHPZRVMVKVZMPB-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 70.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.46
LogP ≤ 5	3.95
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-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?

The IUPAC name of N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide (CID 23972949) is N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide.

What is the SMILES notation for N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?

The canonical SMILES for N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide is O=C1CC(N(Cc2ccccc2)C(=O)CSC2=NCCS2)C(=O)N1c1ccc(Br)cc1.

What is the InChIKey of N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?

The InChIKey is NHPZRVMVKVZMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O3S2/c23-16-6-8-17(9-7-16)26-19(27)12-18(21(26)29)25(13-15-4-2-1-3-5-15)20(28)14-31-22-24-10-11-30-22/h1-9,18H,10-14H2.

What are the key properties of N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?

N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide has a molecular weight of 518.46 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 23972949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).