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

C24H15BrF2N2O3S — CID 124532732

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

(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124532732) has the molecular formula C24H15BrF2N2O3S and a molecular weight of 529.36 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 124532732
• Molecular Formula: C24H15BrF2N2O3S
• Molecular Weight: 529.36 g/mol
• Exact Mass: 528.00
• IUPAC Name: (5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(OCc2cccc(F)c2)c(Br)c1
• InChI: InChI=1S/C24H15BrF2N2O3S/c25-18-12-14(8-9-21(18)32-13-15-4-3-5-16(26)10-15)11-17-22(30)28-24(33)29(23(17)31)20-7-2-1-6-19(20)27/h1-12H,13H2,(H,28,30,33)/b17-11+
• InChIKey: CUIHQPYMPADPBG-GZTJUZNOSA-N
• XLogP: 5.14
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.36
LogP ≤ 5	5.14
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-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124532732) is (5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(OCc2cccc(F)c2)c(Br)c1.

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

The InChIKey is CUIHQPYMPADPBG-GZTJUZNOSA-N. The full InChI is InChI=1S/C24H15BrF2N2O3S/c25-18-12-14(8-9-21(18)32-13-15-4-3-5-16(26)10-15)11-17-22(30)28-24(33)29(23(17)31)20-7-2-1-6-19(20)27/h1-12H,13H2,(H,28,30,33)/b17-11+.

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

(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 529.36 g/mol, XLogP of 5.14, 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-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124532732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).