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

C24H25NO3S2 — CID 2906930

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

5-[[3-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2906930) has the molecular formula C24H25NO3S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 5-[[3-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2906930
• Molecular Formula: C24H25NO3S2
• Molecular Weight: 439.60 g/mol
• Exact Mass: 439.13
• IUPAC Name: 5-[[3-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=Cc2cccc(OCCCOc3ccc(C)c(C)c3)c2)SC1=S
• InChI: InChI=1S/C24H25NO3S2/c1-4-11-25-23(26)22(30-24(25)29)16-19-7-5-8-20(15-19)27-12-6-13-28-21-10-9-17(2)18(3)14-21/h4-5,7-10,14-16H,1,6,11-13H2,2-3H3
• InChIKey: BJMQMZYWWDNGNY-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.60
LogP ≤ 5	5.54
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-[[3-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2906930) is 5-[[3-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2cccc(OCCCOc3ccc(C)c(C)c3)c2)SC1=S.

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

The InChIKey is BJMQMZYWWDNGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S2/c1-4-11-25-23(26)22(30-24(25)29)16-19-7-5-8-20(15-19)27-12-6-13-28-21-10-9-17(2)18(3)14-21/h4-5,7-10,14-16H,1,6,11-13H2,2-3H3.

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

5-[[3-[3-(3,4-dimethylphenoxy)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 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2906930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).