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

C26H20FNO5S2 — CID 126351211

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

(5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126351211) has the molecular formula C26H20FNO5S2 and a molecular weight of 509.58 g/mol. Its IUPAC name is (5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126351211
• Molecular Formula: C26H20FNO5S2
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.08
• IUPAC Name: (5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccccc1F
• InChI: InChI=1S/C26H20FNO5S2/c1-2-30-22-11-16(7-9-20(22)31-14-17-5-3-4-6-19(17)27)12-24-25(29)28(26(34)35-24)18-8-10-21-23(13-18)33-15-32-21/h3-13H,2,14-15H2,1H3/b24-12+
• InChIKey: KLJKREOUCUMGGY-WYMPLXKRSA-N
• XLogP: 5.94
• TPSA: 57.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	5.94
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-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126351211) is (5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccccc1F.

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

The InChIKey is KLJKREOUCUMGGY-WYMPLXKRSA-N. The full InChI is InChI=1S/C26H20FNO5S2/c1-2-30-22-11-16(7-9-20(22)31-14-17-5-3-4-6-19(17)27)12-24-25(29)28(26(34)35-24)18-8-10-21-23(13-18)33-15-32-21/h3-13H,2,14-15H2,1H3/b24-12+.

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

(5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 509.58 g/mol, XLogP of 5.94, 7 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-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126351211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).