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

C17H11BrClNO2S — CID 126158947

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

(5E)-3-[(3-bromophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126158947) has the molecular formula C17H11BrClNO2S and a molecular weight of 408.70 g/mol. Its IUPAC name is (5E)-3-[(3-bromophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(3-bromophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126158947
• Molecular Formula: C17H11BrClNO2S
• Molecular Weight: 408.70 g/mol
• Exact Mass: 406.94
• IUPAC Name: (5E)-3-[(3-bromophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cccc(Cl)c2)C(=O)N1Cc1cccc(Br)c1
• InChI: InChI=1S/C17H11BrClNO2S/c18-13-5-1-4-12(7-13)10-20-16(21)15(23-17(20)22)9-11-3-2-6-14(19)8-11/h1-9H,10H2/b15-9+
• InChIKey: FYIIEBQQASOPRZ-OQLLNIDSSA-N
• XLogP: 5.34
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.70
LogP ≤ 5	5.34
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)-3-[(3-bromophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(3-bromophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126158947) is (5E)-3-[(3-bromophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(3-bromophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cccc(Cl)c2)C(=O)N1Cc1cccc(Br)c1.

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

The InChIKey is FYIIEBQQASOPRZ-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H11BrClNO2S/c18-13-5-1-4-12(7-13)10-20-16(21)15(23-17(20)22)9-11-3-2-6-14(19)8-11/h1-9H,10H2/b15-9+.

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

(5E)-3-[(3-bromophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 408.70 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(3-bromophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126158947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).