(5Z)-3-(4-methoxyphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C25H21NO4S — CID 18837383

About (5Z)-3-(4-methoxyphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(4-methoxyphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18837383) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is (5Z)-3-(4-methoxyphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-(4-methoxyphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 18837383
• Molecular Formula: C25H21NO4S
• Molecular Weight: 431.51 g/mol
• Exact Mass: 431.12
• IUPAC Name: (5Z)-3-(4-methoxyphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(N2C(=O)S/C(=C\c3cccc(OCc4ccc(C)cc4)c3)C2=O)cc1
• InChI: InChI=1S/C25H21NO4S/c1-17-6-8-18(9-7-17)16-30-22-5-3-4-19(14-22)15-23-24(27)26(25(28)31-23)20-10-12-21(29-2)13-11-20/h3-15H,16H2,1-2H3/b23-15-
• InChIKey: FREJSLXGGQQTQC-HAHDFKILSA-N
• XLogP: 5.82
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.51
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-methoxyphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-(4-methoxyphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 18837383) is (5Z)-3-(4-methoxyphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-(4-methoxyphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-(4-methoxyphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(N2C(=O)S/C(=C\c3cccc(OCc4ccc(C)cc4)c3)C2=O)cc1.

What is the InChIKey of (5Z)-3-(4-methoxyphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is FREJSLXGGQQTQC-HAHDFKILSA-N. The full InChI is InChI=1S/C25H21NO4S/c1-17-6-8-18(9-7-17)16-30-22-5-3-4-19(14-22)15-23-24(27)26(25(28)31-23)20-10-12-21(29-2)13-11-20/h3-15H,16H2,1-2H3/b23-15-.

What are the key properties of (5Z)-3-(4-methoxyphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-(4-methoxyphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 431.51 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-methoxyphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18837383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).