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

C26H18FIN2O6S — CID 124601423

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

(5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124601423) has the molecular formula C26H18FIN2O6S and a molecular weight of 632.41 g/mol. Its IUPAC name is (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodo-5-methoxyphenyl]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-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 124601423
• Molecular Formula: C26H18FIN2O6S
• Molecular Weight: 632.41 g/mol
• Exact Mass: 631.99
• IUPAC Name: (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(I)c1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H18FIN2O6S/c1-33-22-11-15(9-18(28)23(22)34-12-14-6-7-20-21(10-14)36-13-35-20)8-16-24(31)29-26(37)30(25(16)32)19-5-3-2-4-17(19)27/h2-11H,12-13H2,1H3,(H,29,31,37)/b16-8+
• InChIKey: UTUDXOKPBLXSSC-LZYBPNLTSA-N
• XLogP: 4.58
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.41
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-iodo-5-methoxyphenyl]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-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124601423) is (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodo-5-methoxyphenyl]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-iodo-5-methoxyphenyl]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-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(I)c1OCc1ccc2c(c1)OCO2.

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

The InChIKey is UTUDXOKPBLXSSC-LZYBPNLTSA-N. The full InChI is InChI=1S/C26H18FIN2O6S/c1-33-22-11-15(9-18(28)23(22)34-12-14-6-7-20-21(10-14)36-13-35-20)8-16-24(31)29-26(37)30(25(16)32)19-5-3-2-4-17(19)27/h2-11H,12-13H2,1H3,(H,29,31,37)/b16-8+.

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

(5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 632.41 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124601423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).