(5E)-5-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H17BrClFN2O3S — CID 124532759

About (5E)-5-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124532759) has the molecular formula C25H17BrClFN2O3S and a molecular weight of 559.84 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 124532759
• Molecular Formula: C25H17BrClFN2O3S
• Molecular Weight: 559.84 g/mol
• Exact Mass: 557.98
• IUPAC Name: (5E)-5-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1cccc(COc2c(Cl)cc(/C=C3\C(=O)NC(=S)N(c4ccccc4F)C3=O)cc2Br)c1
• InChI: InChI=1S/C25H17BrClFN2O3S/c1-14-5-4-6-15(9-14)13-33-22-18(26)11-16(12-19(22)27)10-17-23(31)29-25(34)30(24(17)32)21-8-3-2-7-20(21)28/h2-12H,13H2,1H3,(H,29,31,34)/b17-10+
• InChIKey: VUNVMZNQOCLEJO-LICLKQGHSA-N
• XLogP: 5.96
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.84
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124532759) is (5E)-5-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-5-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-5-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cccc(COc2c(Cl)cc(/C=C3\C(=O)NC(=S)N(c4ccccc4F)C3=O)cc2Br)c1.

What is the InChIKey of (5E)-5-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is VUNVMZNQOCLEJO-LICLKQGHSA-N. The full InChI is InChI=1S/C25H17BrClFN2O3S/c1-14-5-4-6-15(9-14)13-33-22-18(26)11-16(12-19(22)27)10-17-23(31)29-25(34)30(24(17)32)21-8-3-2-7-20(21)28/h2-12H,13H2,1H3,(H,29,31,34)/b17-10+.

What are the key properties of (5E)-5-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-5-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 559.84 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124532759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).