(5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C26H23NO4S — CID 124664986

About (5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124664986) has the molecular formula C26H23NO4S and a molecular weight of 445.54 g/mol. Its IUPAC name is (5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124664986
• Molecular Formula: C26H23NO4S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.13
• IUPAC Name: (5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(CN2C(=O)S/C(=C/c3ccc(OCCOc4ccccc4)cc3)C2=O)cc1
• InChI: InChI=1S/C26H23NO4S/c1-19-7-9-21(10-8-19)18-27-25(28)24(32-26(27)29)17-20-11-13-23(14-12-20)31-16-15-30-22-5-3-2-4-6-22/h2-14,17H,15-16,18H2,1H3/b24-17+
• InChIKey: JFIYWOMTJGZQCK-JJIBRWJFSA-N
• XLogP: 5.69
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124664986) is (5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(CN2C(=O)S/C(=C/c3ccc(OCCOc4ccccc4)cc3)C2=O)cc1.

What is the InChIKey of (5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is JFIYWOMTJGZQCK-JJIBRWJFSA-N. The full InChI is InChI=1S/C26H23NO4S/c1-19-7-9-21(10-8-19)18-27-25(28)24(32-26(27)29)17-20-11-13-23(14-12-20)31-16-15-30-22-5-3-2-4-6-22/h2-14,17H,15-16,18H2,1H3/b24-17+.

What are the key properties of (5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 445.54 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124664986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).