(5E)-3-(3-chlorophenyl)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C16H8ClIN2O5S — CID 126221300

About (5E)-3-(3-chlorophenyl)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(3-chlorophenyl)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126221300) has the molecular formula C16H8ClIN2O5S and a molecular weight of 502.67 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(3-chlorophenyl)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126221300
• Molecular Formula: C16H8ClIN2O5S
• Molecular Weight: 502.67 g/mol
• Exact Mass: 501.89
• IUPAC Name: (5E)-3-(3-chlorophenyl)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cc([N+](=O)[O-])cc(I)c2O)C(=O)N1c1cccc(Cl)c1
• InChI: InChI=1S/C16H8ClIN2O5S/c17-9-2-1-3-10(6-9)19-15(22)13(26-16(19)23)5-8-4-11(20(24)25)7-12(18)14(8)21/h1-7,21H/b13-5+
• InChIKey: ZXPPYJFOMRHARC-WLRTZDKTSA-N
• XLogP: 4.80
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.67
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chlorophenyl)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126221300) is (5E)-3-(3-chlorophenyl)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc([N+](=O)[O-])cc(I)c2O)C(=O)N1c1cccc(Cl)c1.

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

The InChIKey is ZXPPYJFOMRHARC-WLRTZDKTSA-N. The full InChI is InChI=1S/C16H8ClIN2O5S/c17-9-2-1-3-10(6-9)19-15(22)13(26-16(19)23)5-8-4-11(20(24)25)7-12(18)14(8)21/h1-7,21H/b13-5+.

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

(5E)-3-(3-chlorophenyl)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 502.67 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chlorophenyl)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126221300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).