[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone

C24H20BrFN4O2S — CID 118127984

About [5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone

[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone (PubChem CID 118127984) has the molecular formula C24H20BrFN4O2S and a molecular weight of 527.42 g/mol. Its IUPAC name is [5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
• PubChem CID: 118127984
• Molecular Formula: C24H20BrFN4O2S
• Molecular Weight: 527.42 g/mol
• Exact Mass: 526.05
• IUPAC Name: [5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
• SMILES: C=C1CC(c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2nc(C)sc2-c2ccc(F)c(Br)c2)C1
• InChI: InChI=1S/C24H20BrFN4O2S/c1-12-8-20(23-28-18-7-5-15(32-3)10-19(18)29-23)30(11-12)24(31)21-22(33-13(2)27-21)14-4-6-17(26)16(25)9-14/h4-7,9-10,20H,1,8,11H2,2-3H3,(H,28,29)
• InChIKey: MPMCSCIPKSBAPT-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.42
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?

The IUPAC name of [5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone (CID 118127984) is [5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone.

What is the SMILES notation for [5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?

The canonical SMILES for [5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone is C=C1CC(c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2nc(C)sc2-c2ccc(F)c(Br)c2)C1.

What is the InChIKey of [5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?

The InChIKey is MPMCSCIPKSBAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN4O2S/c1-12-8-20(23-28-18-7-5-15(32-3)10-19(18)29-23)30(11-12)24(31)21-22(33-13(2)27-21)14-4-6-17(26)16(25)9-14/h4-7,9-10,20H,1,8,11H2,2-3H3,(H,28,29).

What are the key properties of [5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?

[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone has a molecular weight of 527.42 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).