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

C17H12Cl2N2O2S — CID 6064713

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

(5E)-3-[(2-chloroanilino)methyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 6064713) has the molecular formula C17H12Cl2N2O2S and a molecular weight of 379.27 g/mol. Its IUPAC name is (5E)-3-[(2-chloroanilino)methyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-chloroanilino)methyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 6064713
• Molecular Formula: C17H12Cl2N2O2S
• Molecular Weight: 379.27 g/mol
• Exact Mass: 378.00
• IUPAC Name: (5E)-3-[(2-chloroanilino)methyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(Cl)cc2)C(=O)N1CNc1ccccc1Cl
• InChI: InChI=1S/C17H12Cl2N2O2S/c18-12-7-5-11(6-8-12)9-15-16(22)21(17(23)24-15)10-20-14-4-2-1-3-13(14)19/h1-9,20H,10H2/b15-9+
• InChIKey: FRGZLGKBMSMWCY-OQLLNIDSSA-N
• XLogP: 5.10
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.27
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
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)-3-[(2-chloroanilino)methyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-chloroanilino)methyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 6064713) is (5E)-3-[(2-chloroanilino)methyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2-chloroanilino)methyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(Cl)cc2)C(=O)N1CNc1ccccc1Cl.

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

The InChIKey is FRGZLGKBMSMWCY-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H12Cl2N2O2S/c18-12-7-5-11(6-8-12)9-15-16(22)21(17(23)24-15)10-20-14-4-2-1-3-13(14)19/h1-9,20H,10H2/b15-9+.

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

(5E)-3-[(2-chloroanilino)methyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 379.27 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-chloroanilino)methyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6064713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).