[2-(4-bromo-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C25H23BrN4OS — CID 118127814

About [2-(4-bromo-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[2-(4-bromo-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 118127814) has the molecular formula C25H23BrN4OS and a molecular weight of 507.46 g/mol. Its IUPAC name is [2-(4-bromo-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [2-(4-bromo-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
• PubChem CID: 118127814
• Molecular Formula: C25H23BrN4OS
• Molecular Weight: 507.46 g/mol
• Exact Mass: 506.08
• IUPAC Name: [2-(4-bromo-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
• SMILES: C=C1CC(c2nc3c(Br)cccc3[nH]2)N(C(=O)c2nc(C)sc2-c2ccc(C)c(C)c2)C1
• InChI: InChI=1S/C25H23BrN4OS/c1-13-10-20(24-28-19-7-5-6-18(26)21(19)29-24)30(12-13)25(31)22-23(32-16(4)27-22)17-9-8-14(2)15(3)11-17/h5-9,11,20H,1,10,12H2,2-4H3,(H,28,29)
• InChIKey: BXUWYSLYFZPFOP-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.46
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The IUPAC name of [2-(4-bromo-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 118127814) is [2-(4-bromo-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [2-(4-bromo-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [2-(4-bromo-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone is C=C1CC(c2nc3c(Br)cccc3[nH]2)N(C(=O)c2nc(C)sc2-c2ccc(C)c(C)c2)C1.

What is the InChIKey of [2-(4-bromo-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The InChIKey is BXUWYSLYFZPFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4OS/c1-13-10-20(24-28-19-7-5-6-18(26)21(19)29-24)30(12-13)25(31)22-23(32-16(4)27-22)17-9-8-14(2)15(3)11-17/h5-9,11,20H,1,10,12H2,2-4H3,(H,28,29).

What are the key properties of [2-(4-bromo-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

[2-(4-bromo-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 507.46 g/mol, XLogP of 6.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromo-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 118127814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).