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

C22H20N2O2S2 — CID 126347429

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

(5Z)-3-(4-ethoxyphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126347429) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is (5Z)-3-(4-ethoxyphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(4-ethoxyphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126347429
• Molecular Formula: C22H20N2O2S2
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.10
• IUPAC Name: (5Z)-3-(4-ethoxyphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3cn(CC)c4ccccc34)SC2=S)cc1
• InChI: InChI=1S/C22H20N2O2S2/c1-3-23-14-15(18-7-5-6-8-19(18)23)13-20-21(25)24(22(27)28-20)16-9-11-17(12-10-16)26-4-2/h5-14H,3-4H2,1-2H3/b20-13-
• InChIKey: ACRRYYOEJLVJKH-MOSHPQCFSA-N
• XLogP: 5.47
• TPSA: 34.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	5.47
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)-3-(4-ethoxyphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(4-ethoxyphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126347429) is (5Z)-3-(4-ethoxyphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(4-ethoxyphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C/c3cn(CC)c4ccccc34)SC2=S)cc1.

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

The InChIKey is ACRRYYOEJLVJKH-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-3-23-14-15(18-7-5-6-8-19(18)23)13-20-21(25)24(22(27)28-20)16-9-11-17(12-10-16)26-4-2/h5-14H,3-4H2,1-2H3/b20-13-.

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

(5Z)-3-(4-ethoxyphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 408.55 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-ethoxyphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126347429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).