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

C27H23Cl2NO4S2 — CID 3606859

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

5-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3606859) has the molecular formula C27H23Cl2NO4S2 and a molecular weight of 560.52 g/mol. Its IUPAC name is 5-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3606859
• Molecular Formula: C27H23Cl2NO4S2
• Molecular Weight: 560.52 g/mol
• Exact Mass: 559.04
• IUPAC Name: 5-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(C=C2SC(=S)N(c3ccccc3)C2=O)cc(Cl)c1OCCCOc1ccccc1Cl
• InChI: InChI=1S/C27H23Cl2NO4S2/c1-2-32-23-16-18(17-24-26(31)30(27(35)36-24)19-9-4-3-5-10-19)15-21(29)25(23)34-14-8-13-33-22-12-7-6-11-20(22)28/h3-7,9-12,15-17H,2,8,13-14H2,1H3
• InChIKey: CKILNQKVCLLYHK-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.52
LogP ≤ 5	7.65
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3606859) is 5-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(C=C2SC(=S)N(c3ccccc3)C2=O)cc(Cl)c1OCCCOc1ccccc1Cl.

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

The InChIKey is CKILNQKVCLLYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2NO4S2/c1-2-32-23-16-18(17-24-26(31)30(27(35)36-24)19-9-4-3-5-10-19)15-21(29)25(23)34-14-8-13-33-22-12-7-6-11-20(22)28/h3-7,9-12,15-17H,2,8,13-14H2,1H3.

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

5-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 560.52 g/mol, XLogP of 7.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3606859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).