2-(3,5-dimethylphenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one

C23H24FN3OS — CID 135431995

About 2-(3,5-dimethylphenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one

2-(3,5-dimethylphenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135431995) has the molecular formula C23H24FN3OS and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(3,5-dimethylphenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135431995
• Molecular Formula: C23H24FN3OS
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.16
• IUPAC Name: 2-(3,5-dimethylphenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(C)cc(/N=C2\NC(=O)C(=Cc3cc(F)c(N4CCCC4)cc3C)S2)c1
• InChI: InChI=1S/C23H24FN3OS/c1-14-8-15(2)10-18(9-14)25-23-26-22(28)21(29-23)13-17-12-19(24)20(11-16(17)3)27-6-4-5-7-27/h8-13H,4-7H2,1-3H3,(H,25,26,28)
• InChIKey: OECJAVRUVUEKRA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(3,5-dimethylphenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 135431995) is 2-(3,5-dimethylphenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(3,5-dimethylphenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(3,5-dimethylphenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is Cc1cc(C)cc(/N=C2\NC(=O)C(=Cc3cc(F)c(N4CCCC4)cc3C)S2)c1.

What is the InChIKey of 2-(3,5-dimethylphenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is OECJAVRUVUEKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3OS/c1-14-8-15(2)10-18(9-14)25-23-26-22(28)21(29-23)13-17-12-19(24)20(11-16(17)3)27-6-4-5-7-27/h8-13H,4-7H2,1-3H3,(H,25,26,28).

What are the key properties of 2-(3,5-dimethylphenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

2-(3,5-dimethylphenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 409.53 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylphenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135431995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).