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

C21H20ClNO4S — CID 124653534

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

(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 124653534) has the molecular formula C21H20ClNO4S and a molecular weight of 417.91 g/mol. Its IUPAC name is (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 124653534
• Molecular Formula: C21H20ClNO4S
• Molecular Weight: 417.91 g/mol
• Exact Mass: 417.08
• IUPAC Name: (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCCCOc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC
• InChI: InChI=1S/C21H20ClNO4S/c1-3-4-10-27-17-9-8-14(11-18(17)26-2)12-19-20(24)23(21(25)28-19)16-7-5-6-15(22)13-16/h5-9,11-13H,3-4,10H2,1-2H3/b19-12+
• InChIKey: YUWRUAJZFACYFS-XDHOZWIPSA-N
• XLogP: 5.77
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.91
LogP ≤ 5	5.77
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)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 124653534) is (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is CCCCOc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC.

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

The InChIKey is YUWRUAJZFACYFS-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H20ClNO4S/c1-3-4-10-27-17-9-8-14(11-18(17)26-2)12-19-20(24)23(21(25)28-19)16-7-5-6-15(22)13-16/h5-9,11-13H,3-4,10H2,1-2H3/b19-12+.

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

(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 417.91 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124653534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).