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

C22H19Cl2NO4S2 — CID 2889880

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

5-[[3,5-dichloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2889880) has the molecular formula C22H19Cl2NO4S2 and a molecular weight of 496.44 g/mol. Its IUPAC name is 5-[[3,5-dichloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3,5-dichloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2889880
• Molecular Formula: C22H19Cl2NO4S2
• Molecular Weight: 496.44 g/mol
• Exact Mass: 495.01
• IUPAC Name: 5-[[3,5-dichloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=Cc2cc(Cl)c(OCCOc3cccc(OC)c3)c(Cl)c2)SC1=S
• InChI: InChI=1S/C22H19Cl2NO4S2/c1-3-7-25-21(26)19(31-22(25)30)12-14-10-17(23)20(18(24)11-14)29-9-8-28-16-6-4-5-15(13-16)27-2/h3-6,10-13H,1,7-9H2,2H3
• InChIKey: DRZMXOUNIULKCY-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.44
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3,5-dichloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2889880) is 5-[[3,5-dichloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3,5-dichloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2cc(Cl)c(OCCOc3cccc(OC)c3)c(Cl)c2)SC1=S.

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

The InChIKey is DRZMXOUNIULKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO4S2/c1-3-7-25-21(26)19(31-22(25)30)12-14-10-17(23)20(18(24)11-14)29-9-8-28-16-6-4-5-15(13-16)27-2/h3-6,10-13H,1,7-9H2,2H3.

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

5-[[3,5-dichloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 496.44 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-dichloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2889880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).