[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate

C26H21BrN4O2S — CID 124577753

About [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate

[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate (PubChem CID 124577753) has the molecular formula C26H21BrN4O2S and a molecular weight of 533.45 g/mol. Its IUPAC name is [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate.

Molecular Properties

• Compound Name: [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate
• PubChem CID: 124577753
• Molecular Formula: C26H21BrN4O2S
• Molecular Weight: 533.45 g/mol
• Exact Mass: 532.06
• IUPAC Name: [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate
• SMILES: [H]/N=C(\S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1
• InChI: InChI=1S/C26H21BrN4O2S/c27-19-11-13-20(14-12-19)30-24(32)16-23(25(30)33)34-26(28)31-22(18-9-5-2-6-10-18)15-21(29-31)17-7-3-1-4-8-17/h1-14,22-23,28H,15-16H2/b28-26-/t22-,23-/m0/s1
• InChIKey: PNHLDGIXZVNXSN-VAXOMLAMSA-N
• XLogP: 5.60
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.45
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate?

The IUPAC name of [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate (CID 124577753) is [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate.

What is the SMILES notation for [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate?

The canonical SMILES for [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate is [H]/N=C(\S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1.

What is the InChIKey of [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate?

The InChIKey is PNHLDGIXZVNXSN-VAXOMLAMSA-N. The full InChI is InChI=1S/C26H21BrN4O2S/c27-19-11-13-20(14-12-19)30-24(32)16-23(25(30)33)34-26(28)31-22(18-9-5-2-6-10-18)15-21(29-31)17-7-3-1-4-8-17/h1-14,22-23,28H,15-16H2/b28-26-/t22-,23-/m0/s1.

What are the key properties of [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate?

[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate has a molecular weight of 533.45 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate is sourced from PubChem (CID 124577753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).