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

C21H11BrClFN2O4S — CID 1231135

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

5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1231135) has the molecular formula C21H11BrClFN2O4S and a molecular weight of 521.75 g/mol. Its IUPAC name is 5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 1231135
• Molecular Formula: C21H11BrClFN2O4S
• Molecular Weight: 521.75 g/mol
• Exact Mass: 519.93
• IUPAC Name: 5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2cccc(F)c2)C(=O)C1=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1
• InChI: InChI=1S/C21H11BrClFN2O4S/c22-17-10-14(30-20(17)31-15-6-4-11(23)5-7-15)9-16-18(27)25-21(29)26(19(16)28)13-3-1-2-12(24)8-13/h1-10H,(H,25,27,29)
• InChIKey: OVQLTVXMZIFBLT-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.75
LogP ≤ 5	5.65
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 5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 1231135) is 5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc(F)c2)C(=O)C1=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1.

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

The InChIKey is OVQLTVXMZIFBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrClFN2O4S/c22-17-10-14(30-20(17)31-15-6-4-11(23)5-7-15)9-16-18(27)25-21(29)26(19(16)28)13-3-1-2-12(24)8-13/h1-10H,(H,25,27,29).

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

5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 521.75 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1231135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).