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

C20H16ClIN2O4S — CID 2861156

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

1-(3-chlorophenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2861156) has the molecular formula C20H16ClIN2O4S and a molecular weight of 542.78 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 2861156
• Molecular Formula: C20H16ClIN2O4S
• Molecular Weight: 542.78 g/mol
• Exact Mass: 541.96
• IUPAC Name: 1-(3-chlorophenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCOc1cc(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc(I)c1OC
• InChI: InChI=1S/C20H16ClIN2O4S/c1-3-28-16-9-11(8-15(22)17(16)27-2)7-14-18(25)23-20(29)24(19(14)26)13-6-4-5-12(21)10-13/h4-10H,3H2,1-2H3,(H,23,25,29)
• InChIKey: XEXSVARXTKMXII-UHFFFAOYSA-N
• XLogP: 4.18
• 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	542.78
LogP ≤ 5	4.18
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 1-(3-chlorophenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 1-(3-chlorophenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2861156) is 1-(3-chlorophenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 1-(3-chlorophenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc(I)c1OC.

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

The InChIKey is XEXSVARXTKMXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClIN2O4S/c1-3-28-16-9-11(8-15(22)17(16)27-2)7-14-18(25)23-20(29)24(19(14)26)13-6-4-5-12(21)10-13/h4-10H,3H2,1-2H3,(H,23,25,29).

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

1-(3-chlorophenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 542.78 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2861156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).