(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C26H20ClNO4S — CID 126357834

About (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126357834) has the molecular formula C26H20ClNO4S and a molecular weight of 477.97 g/mol. Its IUPAC name is (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126357834
• Molecular Formula: C26H20ClNO4S
• Molecular Weight: 477.97 g/mol
• Exact Mass: 477.08
• IUPAC Name: (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)c4ccc(Cl)cc4)C3=O)cc2)c1
• InChI: InChI=1S/C26H20ClNO4S/c1-17-3-2-4-19(13-17)16-32-22-11-5-18(6-12-22)14-24-25(30)28(26(31)33-24)15-23(29)20-7-9-21(27)10-8-20/h2-14H,15-16H2,1H3/b24-14+
• InChIKey: WPELOPOCZVZULV-ZVHZXABRSA-N
• XLogP: 6.15
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.97
LogP ≤ 5	6.15
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 (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126357834) is (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)c4ccc(Cl)cc4)C3=O)cc2)c1.

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

The InChIKey is WPELOPOCZVZULV-ZVHZXABRSA-N. The full InChI is InChI=1S/C26H20ClNO4S/c1-17-3-2-4-19(13-17)16-32-22-11-5-18(6-12-22)14-24-25(30)28(26(31)33-24)15-23(29)20-7-9-21(27)10-8-20/h2-14H,15-16H2,1H3/b24-14+.

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

(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 477.97 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126357834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).