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

C24H21FN4O2S — CID 118127504

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

[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone (PubChem CID 118127504) has the molecular formula C24H21FN4O2S and a molecular weight of 448.52 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
• PubChem CID: 118127504
• Molecular Formula: C24H21FN4O2S
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.14
• IUPAC Name: [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
• SMILES: C=C1C[C@@H](c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2nc(C)sc2-c2ccc(F)cc2)C1
• InChI: InChI=1S/C24H21FN4O2S/c1-13-10-20(23-27-18-9-8-17(31-3)11-19(18)28-23)29(12-13)24(30)21-22(32-14(2)26-21)15-4-6-16(25)7-5-15/h4-9,11,20H,1,10,12H2,2-3H3,(H,27,28)/t20-/m0/s1
• InChIKey: YEGQZEMOXGQICN-FQEVSTJZSA-N
• XLogP: 5.29
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	5.29
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-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?

The IUPAC name of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone (CID 118127504) is [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone.

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

The canonical SMILES for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone is C=C1C[C@@H](c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2nc(C)sc2-c2ccc(F)cc2)C1.

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

The InChIKey is YEGQZEMOXGQICN-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21FN4O2S/c1-13-10-20(23-27-18-9-8-17(31-3)11-19(18)28-23)29(12-13)24(30)21-22(32-14(2)26-21)15-4-6-16(25)7-5-15/h4-9,11,20H,1,10,12H2,2-3H3,(H,27,28)/t20-/m0/s1.

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

[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone has a molecular weight of 448.52 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).