(5Z)-1-(4-bromophenyl)-5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C25H15BrN2O4S — CID 46254825

About (5Z)-1-(4-bromophenyl)-5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(4-bromophenyl)-5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 46254825) has the molecular formula C25H15BrN2O4S and a molecular weight of 519.38 g/mol. Its IUPAC name is (5Z)-1-(4-bromophenyl)-5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(4-bromophenyl)-5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 46254825
• Molecular Formula: C25H15BrN2O4S
• Molecular Weight: 519.38 g/mol
• Exact Mass: 517.99
• IUPAC Name: (5Z)-1-(4-bromophenyl)-5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(Sc2cccc3ccccc23)o1
• InChI: InChI=1S/C25H15BrN2O4S/c26-16-8-10-17(11-9-16)28-24(30)20(23(29)27-25(28)31)14-18-12-13-22(32-18)33-21-7-3-5-15-4-1-2-6-19(15)21/h1-14H,(H,27,29,31)/b20-14-
• InChIKey: DPPBOCFYFPBDTA-ZHZULCJRSA-N
• XLogP: 6.01
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.38
LogP ≤ 5	6.01
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-bromophenyl)-5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(4-bromophenyl)-5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 46254825) is (5Z)-1-(4-bromophenyl)-5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-1-(4-bromophenyl)-5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-1-(4-bromophenyl)-5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(Sc2cccc3ccccc23)o1.

What is the InChIKey of (5Z)-1-(4-bromophenyl)-5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is DPPBOCFYFPBDTA-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H15BrN2O4S/c26-16-8-10-17(11-9-16)28-24(30)20(23(29)27-25(28)31)14-18-12-13-22(32-18)33-21-7-3-5-15-4-1-2-6-19(15)21/h1-14H,(H,27,29,31)/b20-14-.

What are the key properties of (5Z)-1-(4-bromophenyl)-5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?

(5Z)-1-(4-bromophenyl)-5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 519.38 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(4-bromophenyl)-5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 46254825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).