(5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H15FI2N2O5S — CID 124601404

About (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124601404) has the molecular formula C25H15FI2N2O5S and a molecular weight of 728.28 g/mol. Its IUPAC name is (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 124601404
• Molecular Formula: C25H15FI2N2O5S
• Molecular Weight: 728.28 g/mol
• Exact Mass: 727.88
• IUPAC Name: (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1cc(I)c(OCc2ccc3c(c2)OCO3)c(I)c1
• InChI: InChI=1S/C25H15FI2N2O5S/c26-16-3-1-2-4-19(16)30-24(32)15(23(31)29-25(30)36)7-14-8-17(27)22(18(28)9-14)33-11-13-5-6-20-21(10-13)35-12-34-20/h1-10H,11-12H2,(H,29,31,36)/b15-7+
• InChIKey: IDMJAXOCVTURJG-VIZOYTHASA-N
• XLogP: 5.17
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.28
LogP ≤ 5	5.17
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124601404) is (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1cc(I)c(OCc2ccc3c(c2)OCO3)c(I)c1.

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

The InChIKey is IDMJAXOCVTURJG-VIZOYTHASA-N. The full InChI is InChI=1S/C25H15FI2N2O5S/c26-16-3-1-2-4-19(16)30-24(32)15(23(31)29-25(30)36)7-14-8-17(27)22(18(28)9-14)33-11-13-5-6-20-21(10-13)35-12-34-20/h1-10H,11-12H2,(H,29,31,36)/b15-7+.

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

(5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 728.28 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124601404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).