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

C17H10I2N2O5S — CID 124667235

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

(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124667235) has the molecular formula C17H10I2N2O5S and a molecular weight of 608.15 g/mol. Its IUPAC name is (5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124667235
• Molecular Formula: C17H10I2N2O5S
• Molecular Weight: 608.15 g/mol
• Exact Mass: 607.84
• IUPAC Name: (5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cc(I)c(O)c(I)c2)C(=O)N1Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C17H10I2N2O5S/c18-11-5-9(6-12(19)15(11)22)7-14-16(23)20(17(24)27-14)8-10-3-1-2-4-13(10)21(25)26/h1-7,22H,8H2/b14-7+
• InChIKey: UQHHPIPPLVZNJX-VGOFMYFVSA-N
• XLogP: 4.75
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.15
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124667235) is (5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc(I)c(O)c(I)c2)C(=O)N1Cc1ccccc1[N+](=O)[O-].

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

The InChIKey is UQHHPIPPLVZNJX-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H10I2N2O5S/c18-11-5-9(6-12(19)15(11)22)7-14-16(23)20(17(24)27-14)8-10-3-1-2-4-13(10)21(25)26/h1-7,22H,8H2/b14-7+.

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

(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 608.15 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).