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

C23H20ClN3O3S2 — CID 18844216

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

(2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (PubChem CID 18844216) has the molecular formula C23H20ClN3O3S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
• PubChem CID: 18844216
• Molecular Formula: C23H20ClN3O3S2
• Molecular Weight: 486.02 g/mol
• Exact Mass: 485.06
• IUPAC Name: (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3nccs3)N(C)C2=O)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C23H20ClN3O3S2/c1-3-29-19-12-16(6-9-18(19)30-14-15-4-7-17(24)8-5-15)13-20-21(28)27(2)23(32-20)26-22-25-10-11-31-22/h4-13H,3,14H2,1-2H3/b20-13-,26-23+
• InChIKey: IKOBAECNAYMQBJ-QCJXNBJVSA-N
• XLogP: 6.01
• TPSA: 64.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.02
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (CID 18844216) is (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-(1,3-thiazol-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-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/c3nccs3)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-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?

The InChIKey is IKOBAECNAYMQBJ-QCJXNBJVSA-N. The full InChI is InChI=1S/C23H20ClN3O3S2/c1-3-29-19-12-16(6-9-18(19)30-14-15-4-7-17(24)8-5-15)13-20-21(28)27(2)23(32-20)26-22-25-10-11-31-22/h4-13H,3,14H2,1-2H3/b20-13-,26-23+.

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

(2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one has a molecular weight of 486.02 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 18844216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).