(5E)-3-benzyl-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C25H20ClNO4S — CID 124644362

About (5E)-3-benzyl-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-benzyl-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124644362) has the molecular formula C25H20ClNO4S and a molecular weight of 465.96 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-benzyl-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124644362
• Molecular Formula: C25H20ClNO4S
• Molecular Weight: 465.96 g/mol
• Exact Mass: 465.08
• IUPAC Name: (5E)-3-benzyl-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C25H20ClNO4S/c1-30-22-13-18(11-12-21(22)31-16-19-9-5-6-10-20(19)26)14-23-24(28)27(25(29)32-23)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3/b23-14+
• InChIKey: YHEZTBWPUUBUCN-OEAKJJBVSA-N
• XLogP: 6.16
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.96
LogP ≤ 5	6.16
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-benzyl-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-benzyl-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124644362) is (5E)-3-benzyl-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-benzyl-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1Cl.

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

The InChIKey is YHEZTBWPUUBUCN-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H20ClNO4S/c1-30-22-13-18(11-12-21(22)31-16-19-9-5-6-10-20(19)26)14-23-24(28)27(25(29)32-23)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3/b23-14+.

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

(5E)-3-benzyl-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 465.96 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124644362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).