(5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

C23H17BrN2O5S — CID 126001793

About (5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126001793) has the molecular formula C23H17BrN2O5S and a molecular weight of 513.37 g/mol. Its IUPAC name is (5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126001793
• Molecular Formula: C23H17BrN2O5S
• Molecular Weight: 513.37 g/mol
• Exact Mass: 512.00
• IUPAC Name: (5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(Sc4ccccc4)o3)C2=O)c1
• InChI: InChI=1S/C23H17BrN2O5S/c1-2-30-15-8-6-7-14(11-15)26-21(28)18(20(27)25-23(26)29)12-16-13-19(24)22(31-16)32-17-9-4-3-5-10-17/h3-13H,2H2,1H3,(H,25,27,29)/b18-12+
• InChIKey: AJFBNZFHEZJFHD-LDADJPATSA-N
• XLogP: 5.26
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.37
LogP ≤ 5	5.26
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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126001793) is (5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1cccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(Sc4ccccc4)o3)C2=O)c1.

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

The InChIKey is AJFBNZFHEZJFHD-LDADJPATSA-N. The full InChI is InChI=1S/C23H17BrN2O5S/c1-2-30-15-8-6-7-14(11-15)26-21(28)18(20(27)25-23(26)29)12-16-13-19(24)22(31-16)32-17-9-4-3-5-10-17/h3-13H,2H2,1H3,(H,25,27,29)/b18-12+.

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

(5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 513.37 g/mol, XLogP of 5.26, 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-phenylsulfanylfuran-2-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126001793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).