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

C20H15Cl2IN2O4S — CID 1356665

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

(5E)-1-(2,4-dichlorophenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1356665) has the molecular formula C20H15Cl2IN2O4S and a molecular weight of 577.23 g/mol. Its IUPAC name is (5E)-1-(2,4-dichlorophenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(2,4-dichlorophenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 1356665
• Molecular Formula: C20H15Cl2IN2O4S
• Molecular Weight: 577.23 g/mol
• Exact Mass: 575.92
• IUPAC Name: (5E)-1-(2,4-dichlorophenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc1OC
• InChI: InChI=1S/C20H15Cl2IN2O4S/c1-3-29-17-14(23)7-10(8-16(17)28-2)6-12-18(26)24-20(30)25(19(12)27)15-5-4-11(21)9-13(15)22/h4-9H,3H2,1-2H3,(H,24,26,30)/b12-6+
• InChIKey: XHNDUHIGWAVEBI-WUXMJOGZSA-N
• XLogP: 4.84
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.23
LogP ≤ 5	4.84
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)-1-(2,4-dichlorophenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(2,4-dichlorophenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1356665) is (5E)-1-(2,4-dichlorophenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-1-(2,4-dichlorophenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc1OC.

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

The InChIKey is XHNDUHIGWAVEBI-WUXMJOGZSA-N. The full InChI is InChI=1S/C20H15Cl2IN2O4S/c1-3-29-17-14(23)7-10(8-16(17)28-2)6-12-18(26)24-20(30)25(19(12)27)15-5-4-11(21)9-13(15)22/h4-9H,3H2,1-2H3,(H,24,26,30)/b12-6+.

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

(5E)-1-(2,4-dichlorophenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 577.23 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2,4-dichlorophenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1356665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).