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

C21H13Cl2NO4S — CID 18837208

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

(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 18837208) has the molecular formula C21H13Cl2NO4S and a molecular weight of 446.31 g/mol. Its IUPAC name is (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 18837208
• Molecular Formula: C21H13Cl2NO4S
• Molecular Weight: 446.31 g/mol
• Exact Mass: 444.99
• IUPAC Name: (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccccc1N1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O
• InChI: InChI=1S/C21H13Cl2NO4S/c1-27-18-5-3-2-4-16(18)24-20(25)19(29-21(24)26)11-13-7-9-17(28-13)12-6-8-14(22)15(23)10-12/h2-11H,1H3/b19-11+
• InChIKey: OWMXUKXRPJJEPT-YBFXNURJSA-N
• XLogP: 6.50
• TPSA: 59.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.31
LogP ≤ 5	6.50
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-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione (CID 18837208) is (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione is COc1ccccc1N1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O.

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

The InChIKey is OWMXUKXRPJJEPT-YBFXNURJSA-N. The full InChI is InChI=1S/C21H13Cl2NO4S/c1-27-18-5-3-2-4-16(18)24-20(25)19(29-21(24)26)11-13-7-9-17(28-13)12-6-8-14(22)15(23)10-12/h2-11H,1H3/b19-11+.

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

(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 446.31 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18837208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).