(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C22H22ClFN2O3S — CID 126235858

About (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126235858) has the molecular formula C22H22ClFN2O3S and a molecular weight of 448.95 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126235858
• Molecular Formula: C22H22ClFN2O3S
• Molecular Weight: 448.95 g/mol
• Exact Mass: 448.10
• IUPAC Name: (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc(Cl)c1OCC
• InChI: InChI=1S/C22H22ClFN2O3S/c1-4-26-21(27)19(30-22(26)25-16-9-7-15(24)8-10-16)13-14-11-17(23)20(29-6-3)18(12-14)28-5-2/h7-13H,4-6H2,1-3H3/b19-13+,25-22-
• InChIKey: SOTQYZJOVJSZQX-ZVERUENYSA-N
• XLogP: 5.90
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.95
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-chloro-4,5-diethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 126235858) is (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc(Cl)c1OCC.

What is the InChIKey of (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is SOTQYZJOVJSZQX-ZVERUENYSA-N. The full InChI is InChI=1S/C22H22ClFN2O3S/c1-4-26-21(27)19(30-22(26)25-16-9-7-15(24)8-10-16)13-14-11-17(23)20(29-6-3)18(12-14)28-5-2/h7-13H,4-6H2,1-3H3/b19-13+,25-22-.

What are the key properties of (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 448.95 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126235858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).