(5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C26H23NO3S2 — CID 2297427

About (5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2297427) has the molecular formula C26H23NO3S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is (5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2297427
• Molecular Formula: C26H23NO3S2
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.11
• IUPAC Name: (5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1
• InChI: InChI=1S/C26H23NO3S2/c1-3-29-23-15-20(11-14-22(23)30-17-19-7-5-4-6-8-19)16-24-25(28)27(26(31)32-24)21-12-9-18(2)10-13-21/h4-16H,3,17H2,1-2H3/b24-16-
• InChIKey: WOGPCDUXNHOQLF-JLPGSUDCSA-N
• XLogP: 6.38
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2297427) is (5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1.

What is the InChIKey of (5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WOGPCDUXNHOQLF-JLPGSUDCSA-N. The full InChI is InChI=1S/C26H23NO3S2/c1-3-29-23-15-20(11-14-22(23)30-17-19-7-5-4-6-8-19)16-24-25(28)27(26(31)32-24)21-12-9-18(2)10-13-21/h4-16H,3,17H2,1-2H3/b24-16-.

What are the key properties of (5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 461.61 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2297427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).