5-[(3-hydroxy-4-iodophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H15IN2O4S — CID 91171260

About 5-[(3-hydroxy-4-iodophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3-hydroxy-4-iodophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91171260) has the molecular formula C23H15IN2O4S and a molecular weight of 542.35 g/mol. Its IUPAC name is 5-[(3-hydroxy-4-iodophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(3-hydroxy-4-iodophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91171260
• Molecular Formula: C23H15IN2O4S
• Molecular Weight: 542.35 g/mol
• Exact Mass: 541.98
• IUPAC Name: 5-[(3-hydroxy-4-iodophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1ccc(I)c(O)c1
• InChI: InChI=1S/C23H15IN2O4S/c24-19-11-6-14(13-20(19)27)12-18-21(28)25-23(31)26(22(18)29)15-7-9-17(10-8-15)30-16-4-2-1-3-5-16/h1-13,27H,(H,25,28,31)
• InChIKey: NYGZFGHOJKEQSD-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.35
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxy-4-iodophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(3-hydroxy-4-iodophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91171260) is 5-[(3-hydroxy-4-iodophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[(3-hydroxy-4-iodophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[(3-hydroxy-4-iodophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1ccc(I)c(O)c1.

What is the InChIKey of 5-[(3-hydroxy-4-iodophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is NYGZFGHOJKEQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15IN2O4S/c24-19-11-6-14(13-20(19)27)12-18-21(28)25-23(31)26(22(18)29)15-7-9-17(10-8-15)30-16-4-2-1-3-5-16/h1-13,27H,(H,25,28,31).

What are the key properties of 5-[(3-hydroxy-4-iodophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[(3-hydroxy-4-iodophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 542.35 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-hydroxy-4-iodophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91171260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).