3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C24H28N2O3S — CID 4258753

About 3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 4258753) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 4258753
• Molecular Formula: C24H28N2O3S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.18
• IUPAC Name: 3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCCCCOc1c(C=C2S/C(=N/c3ccccc3)N(CC)C2=O)cccc1OC
• InChI: InChI=1S/C24H28N2O3S/c1-4-6-10-16-29-22-18(12-11-15-20(22)28-3)17-21-23(27)26(5-2)24(30-21)25-19-13-8-7-9-14-19/h7-9,11-15,17H,4-6,10,16H2,1-3H3/b21-17?,25-24+
• InChIKey: ASFXLIFRUHRUIP-MHWBOGJCSA-N
• XLogP: 5.89
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of 3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 4258753) is 3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for 3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CCCCCOc1c(C=C2S/C(=N/c3ccccc3)N(CC)C2=O)cccc1OC.

What is the InChIKey of 3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is ASFXLIFRUHRUIP-MHWBOGJCSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-4-6-10-16-29-22-18(12-11-15-20(22)28-3)17-21-23(27)26(5-2)24(30-21)25-19-13-8-7-9-14-19/h7-9,11-15,17H,4-6,10,16H2,1-3H3/b21-17?,25-24+.

What are the key properties of 3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 424.57 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4258753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).