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

C24H15FIN3O5S — CID 124532801

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

(5E)-1-(2-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124532801) has the molecular formula C24H15FIN3O5S and a molecular weight of 603.37 g/mol. Its IUPAC name is (5E)-1-(2-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(2-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 124532801
• Molecular Formula: C24H15FIN3O5S
• Molecular Weight: 603.37 g/mol
• Exact Mass: 602.98
• IUPAC Name: (5E)-1-(2-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1
• InChI: InChI=1S/C24H15FIN3O5S/c25-18-3-1-2-4-20(18)28-23(31)17(22(30)27-24(28)35)11-15-7-10-21(19(26)12-15)34-13-14-5-8-16(9-6-14)29(32)33/h1-12H,13H2,(H,27,30,35)/b17-11+
• InChIKey: DAYWYNSDWHRGAT-GZTJUZNOSA-N
• XLogP: 4.75
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.37
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-1-(2-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124532801) is (5E)-1-(2-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-1-(2-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1.

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

The InChIKey is DAYWYNSDWHRGAT-GZTJUZNOSA-N. The full InChI is InChI=1S/C24H15FIN3O5S/c25-18-3-1-2-4-20(18)28-23(31)17(22(30)27-24(28)35)11-15-7-10-21(19(26)12-15)34-13-14-5-8-16(9-6-14)29(32)33/h1-12H,13H2,(H,27,30,35)/b17-11+.

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

(5E)-1-(2-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 603.37 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124532801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).