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

C25H23ClN4O2S — CID 118127346

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

[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone (PubChem CID 118127346) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone
• PubChem CID: 118127346
• Molecular Formula: C25H23ClN4O2S
• Molecular Weight: 479.01 g/mol
• Exact Mass: 478.12
• IUPAC Name: [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone
• SMILES: C=C1CN(C(=O)c2nc(C)sc2-c2cccc(Cl)c2)C(C)(c2nc3ccc(OC)cc3[nH]2)C1
• InChI: InChI=1S/C25H23ClN4O2S/c1-14-12-25(3,24-28-19-9-8-18(32-4)11-20(19)29-24)30(13-14)23(31)21-22(33-15(2)27-21)16-6-5-7-17(26)10-16/h5-11H,1,12-13H2,2-4H3,(H,28,29)
• InChIKey: XZEKSAQHLZVXPD-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.01
LogP ≤ 5	5.97
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-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone?

The IUPAC name of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone (CID 118127346) is [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone.

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

The canonical SMILES for [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone is C=C1CN(C(=O)c2nc(C)sc2-c2cccc(Cl)c2)C(C)(c2nc3ccc(OC)cc3[nH]2)C1.

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

The InChIKey is XZEKSAQHLZVXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c1-14-12-25(3,24-28-19-9-8-18(32-4)11-20(19)29-24)30(13-14)23(31)21-22(33-15(2)27-21)16-6-5-7-17(26)10-16/h5-11H,1,12-13H2,2-4H3,(H,28,29).

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

[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone has a molecular weight of 479.01 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).