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

C23H24ClNO5S2 — CID 46498445

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

(5E)-5-[[3-chloro-5-methoxy-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 46498445) has the molecular formula C23H24ClNO5S2 and a molecular weight of 494.03 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-5-methoxy-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-chloro-5-methoxy-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 46498445
• Molecular Formula: C23H24ClNO5S2
• Molecular Weight: 494.03 g/mol
• Exact Mass: 493.08
• IUPAC Name: (5E)-5-[[3-chloro-5-methoxy-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1OCCOCCOc1ccc(C)cc1
• InChI: InChI=1S/C23H24ClNO5S2/c1-15-4-6-17(7-5-15)29-10-8-28-9-11-30-21-18(24)12-16(13-19(21)27-3)14-20-22(26)25(2)23(31)32-20/h4-7,12-14H,8-11H2,1-3H3/b20-14+
• InChIKey: WENCNILLDZEKGC-XSFVSMFZSA-N
• XLogP: 4.96
• TPSA: 57.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.03
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-5-methoxy-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-chloro-5-methoxy-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 46498445) is (5E)-5-[[3-chloro-5-methoxy-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-chloro-5-methoxy-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1OCCOCCOc1ccc(C)cc1.

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

The InChIKey is WENCNILLDZEKGC-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H24ClNO5S2/c1-15-4-6-17(7-5-15)29-10-8-28-9-11-30-21-18(24)12-16(13-19(21)27-3)14-20-22(26)25(2)23(31)32-20/h4-7,12-14H,8-11H2,1-3H3/b20-14+.

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

(5E)-5-[[3-chloro-5-methoxy-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 494.03 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-chloro-5-methoxy-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 46498445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).