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

C21H14ClNO4S — CID 18837393

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

(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 18837393) has the molecular formula C21H14ClNO4S and a molecular weight of 411.87 g/mol. Its IUPAC name is (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 18837393
• Molecular Formula: C21H14ClNO4S
• Molecular Weight: 411.87 g/mol
• Exact Mass: 411.03
• IUPAC Name: (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(N2C(=O)S/C(=C/c3ccc(-c4cccc(Cl)c4)o3)C2=O)cc1
• InChI: InChI=1S/C21H14ClNO4S/c1-26-16-7-5-15(6-8-16)23-20(24)19(28-21(23)25)12-17-9-10-18(27-17)13-3-2-4-14(22)11-13/h2-12H,1H3/b19-12+
• InChIKey: JERYABZICAPONR-XDHOZWIPSA-N
• XLogP: 5.85
• TPSA: 59.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.87
LogP ≤ 5	5.85
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)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione (CID 18837393) is (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione is COc1ccc(N2C(=O)S/C(=C/c3ccc(-c4cccc(Cl)c4)o3)C2=O)cc1.

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

The InChIKey is JERYABZICAPONR-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H14ClNO4S/c1-26-16-7-5-15(6-8-16)23-20(24)19(28-21(23)25)12-17-9-10-18(27-17)13-3-2-4-14(22)11-13/h2-12H,1H3/b19-12+.

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

(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 411.87 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18837393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).