(5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H16BrClN2O4S2 — CID 124533948

About (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124533948) has the molecular formula C23H16BrClN2O4S2 and a molecular weight of 563.88 g/mol. Its IUPAC name is (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 124533948
• Molecular Formula: C23H16BrClN2O4S2
• Molecular Weight: 563.88 g/mol
• Exact Mass: 561.94
• IUPAC Name: (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)c(Sc4ccc(Cl)cc4)o3)C(=O)NC2=S)cc1
• InChI: InChI=1S/C23H16BrClN2O4S2/c1-2-30-15-7-5-14(6-8-15)27-21(29)18(20(28)26-23(27)32)11-16-12-19(24)22(31-16)33-17-9-3-13(25)4-10-17/h3-12H,2H2,1H3,(H,26,28,32)/b18-11+
• InChIKey: WPRHYANZLVZRDI-WOJGMQOQSA-N
• XLogP: 6.08
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.88
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', '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-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124533948) is (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)c(Sc4ccc(Cl)cc4)o3)C(=O)NC2=S)cc1.

What is the InChIKey of (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is WPRHYANZLVZRDI-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H16BrClN2O4S2/c1-2-30-15-7-5-14(6-8-15)27-21(29)18(20(28)26-23(27)32)11-16-12-19(24)22(31-16)33-17-9-3-13(25)4-10-17/h3-12H,2H2,1H3,(H,26,28,32)/b18-11+.

What are the key properties of (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 563.88 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124533948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).