5-[[4-(4-hydroxybutoxy)-3-methoxyphenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C28H26N2O6S — CID 90708620

About 5-[[4-(4-hydroxybutoxy)-3-methoxyphenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[4-(4-hydroxybutoxy)-3-methoxyphenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90708620) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is 5-[[4-(4-hydroxybutoxy)-3-methoxyphenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[4-(4-hydroxybutoxy)-3-methoxyphenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 90708620
• Molecular Formula: C28H26N2O6S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.15
• IUPAC Name: 5-[[4-(4-hydroxybutoxy)-3-methoxyphenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1cc(C=C2C(=O)NC(=S)N(c3ccc(Oc4ccccc4)cc3)C2=O)ccc1OCCCCO
• InChI: InChI=1S/C28H26N2O6S/c1-34-25-18-19(9-14-24(25)35-16-6-5-15-31)17-23-26(32)29-28(37)30(27(23)33)20-10-12-22(13-11-20)36-21-7-3-2-4-8-21/h2-4,7-14,17-18,31H,5-6,15-16H2,1H3,(H,29,32,37)
• InChIKey: IYSGAPLHIWAQQZ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 5-[[4-(4-hydroxybutoxy)-3-methoxyphenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[4-(4-hydroxybutoxy)-3-methoxyphenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90708620) is 5-[[4-(4-hydroxybutoxy)-3-methoxyphenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[4-(4-hydroxybutoxy)-3-methoxyphenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[4-(4-hydroxybutoxy)-3-methoxyphenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(C=C2C(=O)NC(=S)N(c3ccc(Oc4ccccc4)cc3)C2=O)ccc1OCCCCO.

What is the InChIKey of 5-[[4-(4-hydroxybutoxy)-3-methoxyphenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is IYSGAPLHIWAQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-34-25-18-19(9-14-24(25)35-16-6-5-15-31)17-23-26(32)29-28(37)30(27(23)33)20-10-12-22(13-11-20)36-21-7-3-2-4-8-21/h2-4,7-14,17-18,31H,5-6,15-16H2,1H3,(H,29,32,37).

What are the key properties of 5-[[4-(4-hydroxybutoxy)-3-methoxyphenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[4-(4-hydroxybutoxy)-3-methoxyphenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 518.59 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-hydroxybutoxy)-3-methoxyphenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90708620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).