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

C22H19Cl2NO3S2 — CID 2905782

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

5-[[3,5-dichloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2905782) has the molecular formula C22H19Cl2NO3S2 and a molecular weight of 480.44 g/mol. Its IUPAC name is 5-[[3,5-dichloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3,5-dichloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2905782
• Molecular Formula: C22H19Cl2NO3S2
• Molecular Weight: 480.44 g/mol
• Exact Mass: 479.02
• IUPAC Name: 5-[[3,5-dichloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=Cc2cc(Cl)cc(Cl)c2OCCCOc2ccccc2)SC1=S
• InChI: InChI=1S/C22H19Cl2NO3S2/c1-2-9-25-21(26)19(30-22(25)29)13-15-12-16(23)14-18(24)20(15)28-11-6-10-27-17-7-4-3-5-8-17/h2-5,7-8,12-14H,1,6,9-11H2
• InChIKey: CGDGIYBTFLYSJJ-UHFFFAOYSA-N
• XLogP: 6.23
• 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	480.44
LogP ≤ 5	6.23
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-[[3,5-dichloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3,5-dichloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2905782) is 5-[[3,5-dichloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3,5-dichloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2cc(Cl)cc(Cl)c2OCCCOc2ccccc2)SC1=S.

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

The InChIKey is CGDGIYBTFLYSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO3S2/c1-2-9-25-21(26)19(30-22(25)29)13-15-12-16(23)14-18(24)20(15)28-11-6-10-27-17-7-4-3-5-8-17/h2-5,7-8,12-14H,1,6,9-11H2.

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

5-[[3,5-dichloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 480.44 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-dichloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2905782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).