5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C26H23ClN2O3S — CID 135486435

About 5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135486435) has the molecular formula C26H23ClN2O3S and a molecular weight of 479.00 g/mol. Its IUPAC name is 5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135486435
• Molecular Formula: C26H23ClN2O3S
• Molecular Weight: 479.00 g/mol
• Exact Mass: 478.11
• IUPAC Name: 5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(C=C2S/C(=N/c3ccc(C)cc3)NC2=O)ccc1OCc1cccc(Cl)c1
• InChI: InChI=1S/C26H23ClN2O3S/c1-3-31-23-14-18(9-12-22(23)32-16-19-5-4-6-20(27)13-19)15-24-25(30)29-26(33-24)28-21-10-7-17(2)8-11-21/h4-15H,3,16H2,1-2H3,(H,28,29,30)
• InChIKey: DLNLAGDZCUAPHJ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.00
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
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 5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 135486435) is 5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(C=C2S/C(=N/c3ccc(C)cc3)NC2=O)ccc1OCc1cccc(Cl)c1.

What is the InChIKey of 5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is DLNLAGDZCUAPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3S/c1-3-31-23-14-18(9-12-22(23)32-16-19-5-4-6-20(27)13-19)15-24-25(30)29-26(33-24)28-21-10-7-17(2)8-11-21/h4-15H,3,16H2,1-2H3,(H,28,29,30).

What are the key properties of 5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 479.00 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135486435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).