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

C24H15F2IN2O3S — CID 124532795

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

(5E)-1-(2-fluorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124532795) has the molecular formula C24H15F2IN2O3S and a molecular weight of 576.36 g/mol. Its IUPAC name is (5E)-1-(2-fluorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(2-fluorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 124532795
• Molecular Formula: C24H15F2IN2O3S
• Molecular Weight: 576.36 g/mol
• Exact Mass: 575.98
• IUPAC Name: (5E)-1-(2-fluorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(OCc2cccc(F)c2)c(I)c1
• InChI: InChI=1S/C24H15F2IN2O3S/c25-16-5-3-4-15(10-16)13-32-21-9-8-14(12-19(21)27)11-17-22(30)28-24(33)29(23(17)31)20-7-2-1-6-18(20)26/h1-12H,13H2,(H,28,30,33)/b17-11+
• InChIKey: APRAWOMDCXTKOE-GZTJUZNOSA-N
• XLogP: 4.98
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.36
LogP ≤ 5	4.98
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 (5E)-1-(2-fluorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(2-fluorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124532795) is (5E)-1-(2-fluorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

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

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

The InChIKey is APRAWOMDCXTKOE-GZTJUZNOSA-N. The full InChI is InChI=1S/C24H15F2IN2O3S/c25-16-5-3-4-15(10-16)13-32-21-9-8-14(12-19(21)27)11-17-22(30)28-24(33)29(23(17)31)20-7-2-1-6-18(20)26/h1-12H,13H2,(H,28,30,33)/b17-11+.

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

(5E)-1-(2-fluorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 576.36 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2-fluorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124532795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).