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

C24H25NO3S2 — CID 2906806

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

5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2906806) has the molecular formula C24H25NO3S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2906806
• Molecular Formula: C24H25NO3S2
• Molecular Weight: 439.60 g/mol
• Exact Mass: 439.13
• IUPAC Name: 5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=Cc2ccc(OCCCOc3ccc(CC)cc3)cc2)SC1=S
• InChI: InChI=1S/C24H25NO3S2/c1-3-14-25-23(26)22(30-24(25)29)17-19-8-12-21(13-9-19)28-16-5-15-27-20-10-6-18(4-2)7-11-20/h3,6-13,17H,1,4-5,14-16H2,2H3
• InChIKey: MUIWLGFMGOTAKR-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.60
LogP ≤ 5	5.48
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': 'isolated_alkene', '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 5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2906806) is 5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2ccc(OCCCOc3ccc(CC)cc3)cc2)SC1=S.

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

The InChIKey is MUIWLGFMGOTAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S2/c1-3-14-25-23(26)22(30-24(25)29)17-19-8-12-21(13-9-19)28-16-5-15-27-20-10-6-18(4-2)7-11-20/h3,6-13,17H,1,4-5,14-16H2,2H3.

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

5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 439.60 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2906806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).