(5E)-5-[[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H21Cl2NO4S2 — CID 2198692

About (5E)-5-[[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2198692) has the molecular formula C22H21Cl2NO4S2 and a molecular weight of 498.45 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2198692
• Molecular Formula: C22H21Cl2NO4S2
• Molecular Weight: 498.45 g/mol
• Exact Mass: 497.03
• IUPAC Name: (5E)-5-[[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1OCCOc1ccc(Cl)c(C)c1
• InChI: InChI=1S/C22H21Cl2NO4S2/c1-4-27-18-11-14(12-19-21(26)25(3)22(30)31-19)10-17(24)20(18)29-8-7-28-15-5-6-16(23)13(2)9-15/h5-6,9-12H,4,7-8H2,1-3H3/b19-12+
• InChIKey: GTVVEQKONLQRCY-XDHOZWIPSA-N
• XLogP: 5.99
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.45
LogP ≤ 5	5.99
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 (5E)-5-[[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2198692) is (5E)-5-[[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1OCCOc1ccc(Cl)c(C)c1.

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

The InChIKey is GTVVEQKONLQRCY-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H21Cl2NO4S2/c1-4-27-18-11-14(12-19-21(26)25(3)22(30)31-19)10-17(24)20(18)29-8-7-28-15-5-6-16(23)13(2)9-15/h5-6,9-12H,4,7-8H2,1-3H3/b19-12+.

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

(5E)-5-[[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 498.45 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2198692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).