(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one

C25H26FN3O2S — CID 40989977

About (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 40989977) has the molecular formula C25H26FN3O2S and a molecular weight of 451.57 g/mol. Its IUPAC name is (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 40989977
• Molecular Formula: C25H26FN3O2S
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.17
• IUPAC Name: (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(N3CCCC3)c(F)c2)S/C(=N\c2ccccc2)N1C[C@H]1CCCO1
• InChI: InChI=1S/C25H26FN3O2S/c26-21-15-18(10-11-22(21)28-12-4-5-13-28)16-23-24(30)29(17-20-9-6-14-31-20)25(32-23)27-19-7-2-1-3-8-19/h1-3,7-8,10-11,15-16,20H,4-6,9,12-14,17H2/b23-16+,27-25-/t20-/m1/s1
• InChIKey: MKWBKTNNYMUMAJ-NMIPFIFRSA-N
• XLogP: 5.21
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one (CID 40989977) is (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(N3CCCC3)c(F)c2)S/C(=N\c2ccccc2)N1C[C@H]1CCCO1.

What is the InChIKey of (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is MKWBKTNNYMUMAJ-NMIPFIFRSA-N. The full InChI is InChI=1S/C25H26FN3O2S/c26-21-15-18(10-11-22(21)28-12-4-5-13-28)16-23-24(30)29(17-20-9-6-14-31-20)25(32-23)27-19-7-2-1-3-8-19/h1-3,7-8,10-11,15-16,20H,4-6,9,12-14,17H2/b23-16+,27-25-/t20-/m1/s1.

What are the key properties of (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 451.57 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 40989977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).