5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H24N2O4S — CID 91340298

About 5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91340298) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91340298
• Molecular Formula: C27H24N2O4S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.15
• IUPAC Name: 5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CC(C)(C)Oc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1
• InChI: InChI=1S/C27H24N2O4S/c1-27(2,3)33-22-13-9-18(10-14-22)17-23-24(30)28-26(34)29(25(23)31)19-11-15-21(16-12-19)32-20-7-5-4-6-8-20/h4-17H,1-3H3,(H,28,30,34)
• InChIKey: IVDOERGGGSTYOG-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	5.49
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': '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-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91340298) is 5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(C)(C)Oc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1.

What is the InChIKey of 5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is IVDOERGGGSTYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4S/c1-27(2,3)33-22-13-9-18(10-14-22)17-23-24(30)28-26(34)29(25(23)31)19-11-15-21(16-12-19)32-20-7-5-4-6-8-20/h4-17H,1-3H3,(H,28,30,34).

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

5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 472.57 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91340298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).