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

C23H23IN2O4S — CID 126227219

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

(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126227219) has the molecular formula C23H23IN2O4S and a molecular weight of 550.42 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126227219
• Molecular Formula: C23H23IN2O4S
• Molecular Weight: 550.42 g/mol
• Exact Mass: 550.04
• IUPAC Name: (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cc(I)c1OC
• InChI: InChI=1S/C23H23IN2O4S/c1-5-30-19-12-14(11-18(24)20(19)29-4)10-17-21(27)25-23(31)26(22(17)28)16-8-6-15(7-9-16)13(2)3/h6-13H,5H2,1-4H3,(H,25,27,31)/b17-10+
• InChIKey: JJACGYVZCTYNQH-LICLKQGHSA-N
• XLogP: 4.65
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.42
LogP ≤ 5	4.65
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-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126227219) is (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cc(I)c1OC.

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

The InChIKey is JJACGYVZCTYNQH-LICLKQGHSA-N. The full InChI is InChI=1S/C23H23IN2O4S/c1-5-30-19-12-14(11-18(24)20(19)29-4)10-17-21(27)25-23(31)26(22(17)28)16-8-6-15(7-9-16)13(2)3/h6-13H,5H2,1-4H3,(H,25,27,31)/b17-10+.

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

(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 550.42 g/mol, XLogP of 4.65, 6 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-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126227219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).