(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H16FIN2O4S — CID 124532917

About (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124532917) has the molecular formula C20H16FIN2O4S and a molecular weight of 526.33 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 124532917
• Molecular Formula: C20H16FIN2O4S
• Molecular Weight: 526.33 g/mol
• Exact Mass: 525.99
• IUPAC Name: (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(I)c1OC
• InChI: InChI=1S/C20H16FIN2O4S/c1-3-28-16-10-11(9-14(22)17(16)27-2)8-12-18(25)23-20(29)24(19(12)26)15-7-5-4-6-13(15)21/h4-10H,3H2,1-2H3,(H,23,25,29)/b12-8+
• InChIKey: ZMQHEATUYWBPIR-XYOKQWHBSA-N
• XLogP: 3.67
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.33
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
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 (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124532917) is (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(I)c1OC.

What is the InChIKey of (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is ZMQHEATUYWBPIR-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H16FIN2O4S/c1-3-28-16-10-11(9-14(22)17(16)27-2)8-12-18(25)23-20(29)24(19(12)26)15-7-5-4-6-13(15)21/h4-10H,3H2,1-2H3,(H,23,25,29)/b12-8+.

What are the key properties of (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 526.33 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124532917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).