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

C24H20BrFN4OS — CID 118127846

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

[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone (PubChem CID 118127846) has the molecular formula C24H20BrFN4OS and a molecular weight of 511.42 g/mol. Its IUPAC name is [5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methyl-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]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
• PubChem CID: 118127846
• Molecular Formula: C24H20BrFN4OS
• Molecular Weight: 511.42 g/mol
• Exact Mass: 510.05
• IUPAC Name: [5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
• SMILES: C=C1C[C@@H](c2nc3c(C)cccc3[nH]2)N(C(=O)c2nc(C)sc2-c2ccc(F)c(Br)c2)C1
• InChI: InChI=1S/C24H20BrFN4OS/c1-12-9-19(23-28-18-6-4-5-13(2)20(18)29-23)30(11-12)24(31)21-22(32-14(3)27-21)15-7-8-17(26)16(25)10-15/h4-8,10,19H,1,9,11H2,2-3H3,(H,28,29)/t19-/m0/s1
• InChIKey: CFSZFZQNXIYCLF-IBGZPJMESA-N
• XLogP: 6.35
• 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	511.42
LogP ≤ 5	6.35
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 [5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methyl-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]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone (CID 118127846) is [5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methyl-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]-[(2S)-2-(4-methyl-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]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone is C=C1C[C@@H](c2nc3c(C)cccc3[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]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?

The InChIKey is CFSZFZQNXIYCLF-IBGZPJMESA-N. The full InChI is InChI=1S/C24H20BrFN4OS/c1-12-9-19(23-28-18-6-4-5-13(2)20(18)29-23)30(11-12)24(31)21-22(32-14(3)27-21)15-7-8-17(26)16(25)10-15/h4-8,10,19H,1,9,11H2,2-3H3,(H,28,29)/t19-/m0/s1.

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

[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone has a molecular weight of 511.42 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).