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

C20H11BrClNO3S — CID 126216204

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

(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126216204) has the molecular formula C20H11BrClNO3S and a molecular weight of 460.74 g/mol. Its IUPAC name is (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126216204
• Molecular Formula: C20H11BrClNO3S
• Molecular Weight: 460.74 g/mol
• Exact Mass: 458.93
• IUPAC Name: (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(-c3cccc(Br)c3)o2)C(=O)N1c1cccc(Cl)c1
• InChI: InChI=1S/C20H11BrClNO3S/c21-13-4-1-3-12(9-13)17-8-7-16(26-17)11-18-19(24)23(20(25)27-18)15-6-2-5-14(22)10-15/h1-11H/b18-11+
• InChIKey: KFOFQLKOQIGTBC-WOJGMQOQSA-N
• XLogP: 6.60
• TPSA: 50.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.74
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-bromophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 126216204) is (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(-c3cccc(Br)c3)o2)C(=O)N1c1cccc(Cl)c1.

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

The InChIKey is KFOFQLKOQIGTBC-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H11BrClNO3S/c21-13-4-1-3-12(9-13)17-8-7-16(26-17)11-18-19(24)23(20(25)27-18)15-6-2-5-14(22)10-15/h1-11H/b18-11+.

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

(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 460.74 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126216204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).