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

C17H10Cl3NO2S — CID 124663635

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

(5E)-3-[(4-chlorophenyl)methyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124663635) has the molecular formula C17H10Cl3NO2S and a molecular weight of 398.70 g/mol. Its IUPAC name is (5E)-3-[(4-chlorophenyl)methyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(4-chlorophenyl)methyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124663635
• Molecular Formula: C17H10Cl3NO2S
• Molecular Weight: 398.70 g/mol
• Exact Mass: 396.95
• IUPAC Name: (5E)-3-[(4-chlorophenyl)methyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cccc(Cl)c2Cl)C(=O)N1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C17H10Cl3NO2S/c18-12-6-4-10(5-7-12)9-21-16(22)14(24-17(21)23)8-11-2-1-3-13(19)15(11)20/h1-8H,9H2/b14-8+
• InChIKey: BQILZKKTPQDMOQ-RIYZIHGNSA-N
• XLogP: 5.88
• 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	398.70
LogP ≤ 5	5.88
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-[(4-chlorophenyl)methyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(4-chlorophenyl)methyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124663635) is (5E)-3-[(4-chlorophenyl)methyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(4-chlorophenyl)methyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cccc(Cl)c2Cl)C(=O)N1Cc1ccc(Cl)cc1.

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

The InChIKey is BQILZKKTPQDMOQ-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H10Cl3NO2S/c18-12-6-4-10(5-7-12)9-21-16(22)14(24-17(21)23)8-11-2-1-3-13(19)15(11)20/h1-8H,9H2/b14-8+.

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

(5E)-3-[(4-chlorophenyl)methyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 398.70 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-chlorophenyl)methyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124663635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).