(5E)-3-ethyl-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H25NO3S2 — CID 2230703

About (5E)-3-ethyl-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-ethyl-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2230703) has the molecular formula C23H25NO3S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2230703
• Molecular Formula: C23H25NO3S2
• Molecular Weight: 427.59 g/mol
• Exact Mass: 427.13
• IUPAC Name: (5E)-3-ethyl-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCc1ccc(OCCCOc2ccc(/C=C3/SC(=S)N(CC)C3=O)cc2)cc1
• InChI: InChI=1S/C23H25NO3S2/c1-3-17-6-10-19(11-7-17)26-14-5-15-27-20-12-8-18(9-13-20)16-21-22(25)24(4-2)23(28)29-21/h6-13,16H,3-5,14-15H2,1-2H3/b21-16+
• InChIKey: XLOORDAOQFTXSB-LTGZKZEYSA-N
• XLogP: 5.32
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.59
LogP ≤ 5	5.32
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': '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 (5E)-3-ethyl-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2230703) is (5E)-3-ethyl-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-ethyl-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-ethyl-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1ccc(OCCCOc2ccc(/C=C3/SC(=S)N(CC)C3=O)cc2)cc1.

What is the InChIKey of (5E)-3-ethyl-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is XLOORDAOQFTXSB-LTGZKZEYSA-N. The full InChI is InChI=1S/C23H25NO3S2/c1-3-17-6-10-19(11-7-17)26-14-5-15-27-20-12-8-18(9-13-20)16-21-22(25)24(4-2)23(28)29-21/h6-13,16H,3-5,14-15H2,1-2H3/b21-16+.

What are the key properties of (5E)-3-ethyl-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-ethyl-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 427.59 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2230703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).