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

C17H10BrClFNO2S — CID 124668375

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

(5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124668375) has the molecular formula C17H10BrClFNO2S and a molecular weight of 426.69 g/mol. Its IUPAC name is (5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124668375
• Molecular Formula: C17H10BrClFNO2S
• Molecular Weight: 426.69 g/mol
• Exact Mass: 424.93
• IUPAC Name: (5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cccc(Br)c2)C(=O)N1Cc1ccc(F)cc1Cl
• InChI: InChI=1S/C17H10BrClFNO2S/c18-12-3-1-2-10(6-12)7-15-16(22)21(17(23)24-15)9-11-4-5-13(20)8-14(11)19/h1-8H,9H2/b15-7+
• InChIKey: LBVROCXSSWKYJB-VIZOYTHASA-N
• XLogP: 5.48
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.69
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[(3-bromophenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124668375) is (5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cccc(Br)c2)C(=O)N1Cc1ccc(F)cc1Cl.

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

The InChIKey is LBVROCXSSWKYJB-VIZOYTHASA-N. The full InChI is InChI=1S/C17H10BrClFNO2S/c18-12-3-1-2-10(6-12)7-15-16(22)21(17(23)24-15)9-11-4-5-13(20)8-14(11)19/h1-8H,9H2/b15-7+.

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

(5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 426.69 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124668375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).