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

C22H23NO4S2 — CID 6288905

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

(5Z)-5-[(2,4-diethoxyphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6288905) has the molecular formula C22H23NO4S2 and a molecular weight of 429.56 g/mol. Its IUPAC name is (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6288905
• Molecular Formula: C22H23NO4S2
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.11
• IUPAC Name: (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(/C=C2\SC(=S)N(c3ccccc3OCC)C2=O)c(OCC)c1
• InChI: InChI=1S/C22H23NO4S2/c1-4-25-16-12-11-15(19(14-16)27-6-3)13-20-21(24)23(22(28)29-20)17-9-7-8-10-18(17)26-5-2/h7-14H,4-6H2,1-3H3/b20-13-
• InChIKey: KDNGMUKHTBAOBT-MOSHPQCFSA-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 (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6288905) is (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(/C=C2\SC(=S)N(c3ccccc3OCC)C2=O)c(OCC)c1.

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

The InChIKey is KDNGMUKHTBAOBT-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H23NO4S2/c1-4-25-16-12-11-15(19(14-16)27-6-3)13-20-21(24)23(22(28)29-20)17-9-7-8-10-18(17)26-5-2/h7-14H,4-6H2,1-3H3/b20-13-.

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

(5Z)-5-[(2,4-diethoxyphenyl)methylidene]-3-(2-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 (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6288905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).