5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one

C22H23ClN2O4S — CID 1231712

About 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one

5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one (PubChem CID 1231712) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one
• PubChem CID: 1231712
• Molecular Formula: C22H23ClN2O4S
• Molecular Weight: 446.96 g/mol
• Exact Mass: 446.11
• IUPAC Name: 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(/N=C2\SC(=Cc3cc(Cl)c(O)c(OCC)c3)C(=O)N2CC)cc1
• InChI: InChI=1S/C22H23ClN2O4S/c1-4-25-21(27)19(13-14-11-17(23)20(26)18(12-14)29-6-3)30-22(25)24-15-7-9-16(10-8-15)28-5-2/h7-13,26H,4-6H2,1-3H3/b19-13?,24-22-
• InChIKey: UYEFUCBMVPRGOI-YBQVFNCYSA-N
• XLogP: 5.47
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.96
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one (CID 1231712) is 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one is CCOc1ccc(/N=C2\SC(=Cc3cc(Cl)c(O)c(OCC)c3)C(=O)N2CC)cc1.

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

The InChIKey is UYEFUCBMVPRGOI-YBQVFNCYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-4-25-21(27)19(13-14-11-17(23)20(26)18(12-14)29-6-3)30-22(25)24-15-7-9-16(10-8-15)28-5-2/h7-13,26H,4-6H2,1-3H3/b19-13?,24-22-.

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

5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one has a molecular weight of 446.96 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 1231712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).