3-(1,3-benzodioxol-5-yl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H19NO5S2 — CID 5043548

About 3-(1,3-benzodioxol-5-yl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(1,3-benzodioxol-5-yl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5043548) has the molecular formula C25H19NO5S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5043548
• Molecular Formula: C25H19NO5S2
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.07
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2ccc(OCCOc3ccccc3)cc2)SC(=S)N1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H19NO5S2/c27-24-23(33-25(32)26(24)18-8-11-21-22(15-18)31-16-30-21)14-17-6-9-20(10-7-17)29-13-12-28-19-4-2-1-3-5-19/h1-11,14-15H,12-13,16H2
• InChIKey: ZPYBZHZTNFUPMC-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 57.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	5.28
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': 'Aliphatic_long_chain', '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 3-(1,3-benzodioxol-5-yl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5043548) is 3-(1,3-benzodioxol-5-yl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(OCCOc3ccccc3)cc2)SC(=S)N1c1ccc2c(c1)OCO2.

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

The InChIKey is ZPYBZHZTNFUPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO5S2/c27-24-23(33-25(32)26(24)18-8-11-21-22(15-18)31-16-30-21)14-17-6-9-20(10-7-17)29-13-12-28-19-4-2-1-3-5-19/h1-11,14-15H,12-13,16H2.

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

3-(1,3-benzodioxol-5-yl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 477.56 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5043548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).