(5Z)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H19Cl2NO4S2 — CID 2198722

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

(5Z)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2198722) has the molecular formula C22H19Cl2NO4S2 and a molecular weight of 496.44 g/mol. Its IUPAC name is (5Z)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2198722
• Molecular Formula: C22H19Cl2NO4S2
• Molecular Weight: 496.44 g/mol
• Exact Mass: 495.01
• IUPAC Name: (5Z)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCc1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=C2\SC(=S)NC2=O)c(OC)c1
• InChI: InChI=1S/C22H19Cl2NO4S2/c1-3-4-13-5-6-17(18(9-13)27-2)28-7-8-29-20-14(10-15(23)12-16(20)24)11-19-21(26)25-22(30)31-19/h3,5-6,9-12H,1,4,7-8H2,2H3,(H,25,26,30)/b19-11-
• InChIKey: ANDLTZBVYSWODD-ODLFYWEKSA-N
• XLogP: 5.68
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• 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	5.68
H-Bond Donors ≤ 5	1
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 (5Z)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2198722) is (5Z)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCc1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=C2\SC(=S)NC2=O)c(OC)c1.

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

The InChIKey is ANDLTZBVYSWODD-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H19Cl2NO4S2/c1-3-4-13-5-6-17(18(9-13)27-2)28-7-8-29-20-14(10-15(23)12-16(20)24)11-19-21(26)25-22(30)31-19/h3,5-6,9-12H,1,4,7-8H2,2H3,(H,25,26,30)/b19-11-.

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

(5Z)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 496.44 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2198722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).