(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C21H12BrClFNO3S — CID 124667874

About (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124667874) has the molecular formula C21H12BrClFNO3S and a molecular weight of 492.75 g/mol. Its IUPAC name is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124667874
• Molecular Formula: C21H12BrClFNO3S
• Molecular Weight: 492.75 g/mol
• Exact Mass: 490.94
• IUPAC Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C21H12BrClFNO3S/c22-13-6-4-12(5-7-13)18-9-8-14(28-18)10-19-20(26)25(21(27)29-19)11-15-16(23)2-1-3-17(15)24/h1-10H,11H2/b19-10+
• InChIKey: PLJKKXBPSRHMOU-VXLYETTFSA-N
• XLogP: 6.74
• TPSA: 50.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.75
LogP ≤ 5	6.74
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-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124667874) is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1Cc1c(F)cccc1Cl.

What is the InChIKey of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is PLJKKXBPSRHMOU-VXLYETTFSA-N. The full InChI is InChI=1S/C21H12BrClFNO3S/c22-13-6-4-12(5-7-13)18-9-8-14(28-18)10-19-20(26)25(21(27)29-19)11-15-16(23)2-1-3-17(15)24/h1-10H,11H2/b19-10+.

What are the key properties of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 492.75 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).