5-[(4-morpholin-4-ylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one

C25H27N3O3S — CID 5126466

About 5-[(4-morpholin-4-ylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one

5-[(4-morpholin-4-ylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 5126466) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 5-[(4-morpholin-4-ylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(4-morpholin-4-ylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 5126466
• Molecular Formula: C25H27N3O3S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.18
• IUPAC Name: 5-[(4-morpholin-4-ylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2ccc(N3CCOCC3)cc2)S/C(=N\c2ccccc2)N1CC1CCCO1
• InChI: InChI=1S/C25H27N3O3S/c29-24-23(17-19-8-10-21(11-9-19)27-12-15-30-16-13-27)32-25(26-20-5-2-1-3-6-20)28(24)18-22-7-4-14-31-22/h1-3,5-6,8-11,17,22H,4,7,12-16,18H2/b23-17?,26-25-
• InChIKey: WLPQUXWWPXYFKN-QNCQATMTSA-N
• XLogP: 4.31
• TPSA: 54.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 5-[(4-morpholin-4-ylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(4-morpholin-4-ylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 5126466) is 5-[(4-morpholin-4-ylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(4-morpholin-4-ylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(4-morpholin-4-ylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(N3CCOCC3)cc2)S/C(=N\c2ccccc2)N1CC1CCCO1.

What is the InChIKey of 5-[(4-morpholin-4-ylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is WLPQUXWWPXYFKN-QNCQATMTSA-N. The full InChI is InChI=1S/C25H27N3O3S/c29-24-23(17-19-8-10-21(11-9-19)27-12-15-30-16-13-27)32-25(26-20-5-2-1-3-6-20)28(24)18-22-7-4-14-31-22/h1-3,5-6,8-11,17,22H,4,7,12-16,18H2/b23-17?,26-25-.

What are the key properties of 5-[(4-morpholin-4-ylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one?

5-[(4-morpholin-4-ylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 449.58 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-morpholin-4-ylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 5126466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).