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

C26H20FIN2O4S — CID 124532842

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

(5E)-1-(2-fluorophenyl)-5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124532842) has the molecular formula C26H20FIN2O4S and a molecular weight of 602.43 g/mol. Its IUPAC name is (5E)-1-(2-fluorophenyl)-5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(2-fluorophenyl)-5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 124532842
• Molecular Formula: C26H20FIN2O4S
• Molecular Weight: 602.43 g/mol
• Exact Mass: 602.02
• IUPAC Name: (5E)-1-(2-fluorophenyl)-5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(I)c1OCc1cccc(C)c1
• InChI: InChI=1S/C26H20FIN2O4S/c1-15-6-5-7-16(10-15)14-34-23-20(28)12-17(13-22(23)33-2)11-18-24(31)29-26(35)30(25(18)32)21-9-4-3-8-19(21)27/h3-13H,14H2,1-2H3,(H,29,31,35)/b18-11+
• InChIKey: ZVCSFCKGSJHPGR-WOJGMQOQSA-N
• XLogP: 5.16
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.43
LogP ≤ 5	5.16
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': '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 (5E)-1-(2-fluorophenyl)-5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(2-fluorophenyl)-5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124532842) is (5E)-1-(2-fluorophenyl)-5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-1-(2-fluorophenyl)-5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(I)c1OCc1cccc(C)c1.

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

The InChIKey is ZVCSFCKGSJHPGR-WOJGMQOQSA-N. The full InChI is InChI=1S/C26H20FIN2O4S/c1-15-6-5-7-16(10-15)14-34-23-20(28)12-17(13-22(23)33-2)11-18-24(31)29-26(35)30(25(18)32)21-9-4-3-8-19(21)27/h3-13H,14H2,1-2H3,(H,29,31,35)/b18-11+.

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

(5E)-1-(2-fluorophenyl)-5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 602.43 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2-fluorophenyl)-5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124532842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).