(5E)-5-[[3-chloro-4-[3-(3,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H24ClNO4S2 — CID 2226737

About (5E)-5-[[3-chloro-4-[3-(3,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[3-chloro-4-[3-(3,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2226737) has the molecular formula C23H24ClNO4S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-4-[3-(3,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-chloro-4-[3-(3,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2226737
• Molecular Formula: C23H24ClNO4S2
• Molecular Weight: 478.04 g/mol
• Exact Mass: 477.08
• IUPAC Name: (5E)-5-[[3-chloro-4-[3-(3,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/SC(=S)NC2=O)cc(Cl)c1OCCCOc1cc(C)cc(C)c1
• InChI: InChI=1S/C23H24ClNO4S2/c1-4-27-19-12-16(13-20-22(26)25-23(30)31-20)11-18(24)21(19)29-7-5-6-28-17-9-14(2)8-15(3)10-17/h8-13H,4-7H2,1-3H3,(H,25,26,30)/b20-13+
• InChIKey: ZWQICDQSWYRGSG-DEDYPNTBSA-N
• XLogP: 5.69
• 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	478.04
LogP ≤ 5	5.69
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-chloro-4-[3-(3,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-chloro-4-[3-(3,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2226737) is (5E)-5-[[3-chloro-4-[3-(3,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-chloro-4-[3-(3,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/SC(=S)NC2=O)cc(Cl)c1OCCCOc1cc(C)cc(C)c1.

What is the InChIKey of (5E)-5-[[3-chloro-4-[3-(3,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZWQICDQSWYRGSG-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H24ClNO4S2/c1-4-27-19-12-16(13-20-22(26)25-23(30)31-20)11-18(24)21(19)29-7-5-6-28-17-9-14(2)8-15(3)10-17/h8-13H,4-7H2,1-3H3,(H,25,26,30)/b20-13+.

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

(5E)-5-[[3-chloro-4-[3-(3,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 478.04 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-chloro-4-[3-(3,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2226737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).