(5Z)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C28H27N3O2S — CID 126238133

About (5Z)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126238133) has the molecular formula C28H27N3O2S and a molecular weight of 469.61 g/mol. Its IUPAC name is (5Z)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 126238133
• Molecular Formula: C28H27N3O2S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.18
• IUPAC Name: (5Z)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1cc(N2CCCCC2)ccc1/C=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O
• InChI: InChI=1S/C28H27N3O2S/c1-33-25-20-24(30-17-9-4-10-18-30)16-15-21(25)19-26-27(32)31(23-13-7-3-8-14-23)28(34-26)29-22-11-5-2-6-12-22/h2-3,5-8,11-16,19-20H,4,9-10,17-18H2,1H3/b26-19-,29-28-
• InChIKey: GKLSZUAYQDBXOB-DSTPSKMHSA-N
• XLogP: 6.49
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	6.49
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 (5Z)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 126238133) is (5Z)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is COc1cc(N2CCCCC2)ccc1/C=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O.

What is the InChIKey of (5Z)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is GKLSZUAYQDBXOB-DSTPSKMHSA-N. The full InChI is InChI=1S/C28H27N3O2S/c1-33-25-20-24(30-17-9-4-10-18-30)16-15-21(25)19-26-27(32)31(23-13-7-3-8-14-23)28(34-26)29-22-11-5-2-6-12-22/h2-3,5-8,11-16,19-20H,4,9-10,17-18H2,1H3/b26-19-,29-28-.

What are the key properties of (5Z)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

(5Z)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 469.61 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126238133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).