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

C24H15BrFIN2O3S — CID 3425043

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

5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3425043) has the molecular formula C24H15BrFIN2O3S and a molecular weight of 637.27 g/mol. Its IUPAC name is 5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 3425043
• Molecular Formula: C24H15BrFIN2O3S
• Molecular Weight: 637.27 g/mol
• Exact Mass: 635.90
• IUPAC Name: 5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1cc(Br)ccc1OCc1ccc(I)cc1
• InChI: InChI=1S/C24H15BrFIN2O3S/c25-16-3-10-21(32-13-14-1-6-18(27)7-2-14)15(11-16)12-20-22(30)28-24(33)29(23(20)31)19-8-4-17(26)5-9-19/h1-12H,13H2,(H,28,30,33)
• InChIKey: LGQKZHNVIXBZQD-UHFFFAOYSA-N
• XLogP: 5.60
• 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	637.27
LogP ≤ 5	5.60
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': 'iodine', '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 5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3425043) is 5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1cc(Br)ccc1OCc1ccc(I)cc1.

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

The InChIKey is LGQKZHNVIXBZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrFIN2O3S/c25-16-3-10-21(32-13-14-1-6-18(27)7-2-14)15(11-16)12-20-22(30)28-24(33)29(23(20)31)19-8-4-17(26)5-9-19/h1-12H,13H2,(H,28,30,33).

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

5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 637.27 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3425043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).