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

C22H23NO4S2 — CID 46498404

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

(5E)-3-methyl-5-[[4-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 46498404) has the molecular formula C22H23NO4S2 and a molecular weight of 429.56 g/mol. Its IUPAC name is (5E)-3-methyl-5-[[4-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-methyl-5-[[4-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 46498404
• Molecular Formula: C22H23NO4S2
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.11
• IUPAC Name: (5E)-3-methyl-5-[[4-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccc(OCCOCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2)c1
• InChI: InChI=1S/C22H23NO4S2/c1-16-4-3-5-19(14-16)27-13-11-25-10-12-26-18-8-6-17(7-9-18)15-20-21(24)23(2)22(28)29-20/h3-9,14-15H,10-13H2,1-2H3/b20-15+
• InChIKey: RIZCQGMWLVLNGM-HMMYKYKNSA-N
• XLogP: 4.30
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.56
LogP ≤ 5	4.30
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)-3-methyl-5-[[4-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-methyl-5-[[4-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 46498404) is (5E)-3-methyl-5-[[4-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-methyl-5-[[4-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccc(OCCOCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2)c1.

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

The InChIKey is RIZCQGMWLVLNGM-HMMYKYKNSA-N. The full InChI is InChI=1S/C22H23NO4S2/c1-16-4-3-5-19(14-16)27-13-11-25-10-12-26-18-8-6-17(7-9-18)15-20-21(24)23(2)22(28)29-20/h3-9,14-15H,10-13H2,1-2H3/b20-15+.

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

(5E)-3-methyl-5-[[4-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 429.56 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-methyl-5-[[4-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 46498404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).