(5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H17NO5S2 — CID 1417301

About (5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1417301) has the molecular formula C20H17NO5S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is (5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 1417301
• Molecular Formula: C20H17NO5S2
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.05
• IUPAC Name: (5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1OC
• InChI: InChI=1S/C20H17NO5S2/c1-3-24-14-6-4-12(8-16(14)23-2)9-18-19(22)21(20(27)28-18)13-5-7-15-17(10-13)26-11-25-15/h4-10H,3,11H2,1-2H3/b18-9+
• InChIKey: ADLDUPBRDZFRFY-GIJQJNRQSA-N
• XLogP: 4.23
• TPSA: 57.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1417301) is (5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1OC.

What is the InChIKey of (5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ADLDUPBRDZFRFY-GIJQJNRQSA-N. The full InChI is InChI=1S/C20H17NO5S2/c1-3-24-14-6-4-12(8-16(14)23-2)9-18-19(22)21(20(27)28-18)13-5-7-15-17(10-13)26-11-25-15/h4-10H,3,11H2,1-2H3/b18-9+.

What are the key properties of (5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 415.49 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1417301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).