(2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one

C25H22ClN3O3S — CID 18841745

About (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one

(2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 18841745) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 18841745
• Molecular Formula: C25H22ClN3O3S
• Molecular Weight: 479.99 g/mol
• Exact Mass: 479.11
• IUPAC Name: (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3ccccn3)N(C)C2=O)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H22ClN3O3S/c1-3-31-21-14-18(9-12-20(21)32-16-17-7-10-19(26)11-8-17)15-22-24(30)29(2)25(33-22)28-23-6-4-5-13-27-23/h4-15H,3,16H2,1-2H3/b22-15-,28-25+
• InChIKey: LNKULRVCFHFIET-JFEQFACDSA-N
• XLogP: 5.95
• TPSA: 64.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.99
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
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 (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one (CID 18841745) is (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/c3ccccn3)N(C)C2=O)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one?

The InChIKey is LNKULRVCFHFIET-JFEQFACDSA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c1-3-31-21-14-18(9-12-20(21)32-16-17-7-10-19(26)11-8-17)15-22-24(30)29(2)25(33-22)28-23-6-4-5-13-27-23/h4-15H,3,16H2,1-2H3/b22-15-,28-25+.

What are the key properties of (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one?

(2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 479.99 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 18841745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).