5-[(2,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H23NO4S2 — CID 3311010

About 5-[(2,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(2,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3311010) has the molecular formula C22H23NO4S2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 5-[(2,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(2,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3311010
• Molecular Formula: C22H23NO4S2
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.11
• IUPAC Name: 5-[(2,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)C(=Cc3ccc(OCC)cc3OCC)SC2=S)cc1
• InChI: InChI=1S/C22H23NO4S2/c1-4-25-17-11-8-16(9-12-17)23-21(24)20(29-22(23)28)13-15-7-10-18(26-5-2)14-19(15)27-6-3/h7-14H,4-6H2,1-3H3
• InChIKey: LNLPXBNZMSBJPH-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.56
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 5-[(2,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(2,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3311010) is 5-[(2,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(2,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(2,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N2C(=O)C(=Cc3ccc(OCC)cc3OCC)SC2=S)cc1.

What is the InChIKey of 5-[(2,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is LNLPXBNZMSBJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S2/c1-4-25-17-11-8-16(9-12-17)23-21(24)20(29-22(23)28)13-15-7-10-18(26-5-2)14-19(15)27-6-3/h7-14H,4-6H2,1-3H3.

What are the key properties of 5-[(2,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[(2,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 429.56 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3311010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).