5-[[4-(diethylamino)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one

C24H29N3O2S — CID 4111491

About 5-[[4-(diethylamino)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one

5-[[4-(diethylamino)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one (PubChem CID 4111491) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 5-[[4-(diethylamino)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-(diethylamino)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one
• PubChem CID: 4111491
• Molecular Formula: C24H29N3O2S
• Molecular Weight: 423.58 g/mol
• Exact Mass: 423.20
• IUPAC Name: 5-[[4-(diethylamino)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(/N=C2\SC(=Cc3ccc(N(CC)CC)cc3)C(=O)N2CC)cc1
• InChI: InChI=1S/C24H29N3O2S/c1-5-26(6-2)20-13-9-18(10-14-20)17-22-23(28)27(7-3)24(30-22)25-19-11-15-21(16-12-19)29-8-4/h9-17H,5-8H2,1-4H3/b22-17?,25-24-
• InChIKey: SSJYTMBVNJLUPN-XGHPXPKMSA-N
• XLogP: 5.56
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.58
LogP ≤ 5	5.56
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 5-[[4-(diethylamino)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-(diethylamino)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one (CID 4111491) is 5-[[4-(diethylamino)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[4-(diethylamino)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[4-(diethylamino)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one is CCOc1ccc(/N=C2\SC(=Cc3ccc(N(CC)CC)cc3)C(=O)N2CC)cc1.

What is the InChIKey of 5-[[4-(diethylamino)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one?

The InChIKey is SSJYTMBVNJLUPN-XGHPXPKMSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-5-26(6-2)20-13-9-18(10-14-20)17-22-23(28)27(7-3)24(30-22)25-19-11-15-21(16-12-19)29-8-4/h9-17H,5-8H2,1-4H3/b22-17?,25-24-.

What are the key properties of 5-[[4-(diethylamino)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one?

5-[[4-(diethylamino)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one has a molecular weight of 423.58 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(diethylamino)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 4111491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).