(5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione

C21H10BrCl3N2O4S — CID 124534084

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

(5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124534084) has the molecular formula C21H10BrCl3N2O4S and a molecular weight of 572.65 g/mol. Its IUPAC name is (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 124534084
• Molecular Formula: C21H10BrCl3N2O4S
• Molecular Weight: 572.65 g/mol
• Exact Mass: 569.86
• IUPAC Name: (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1
• InChI: InChI=1S/C21H10BrCl3N2O4S/c22-15-9-12(31-20(15)32-13-4-1-10(23)2-5-13)8-14-18(28)26-21(30)27(19(14)29)11-3-6-16(24)17(25)7-11/h1-9H,(H,26,28,30)/b14-8+
• InChIKey: DHOIOOXRMGCTSK-RIYZIHGNSA-N
• XLogP: 6.82
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	6.82
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 (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione (CID 124534084) is (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1.

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

The InChIKey is DHOIOOXRMGCTSK-RIYZIHGNSA-N. The full InChI is InChI=1S/C21H10BrCl3N2O4S/c22-15-9-12(31-20(15)32-13-4-1-10(23)2-5-13)8-14-18(28)26-21(30)27(19(14)29)11-3-6-16(24)17(25)7-11/h1-9H,(H,26,28,30)/b14-8+.

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

(5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 572.65 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124534084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).