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

C28H20N2O4S — CID 91164712

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

5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91164712) has the molecular formula C28H20N2O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is 5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91164712
• Molecular Formula: C28H20N2O4S
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.11
• IUPAC Name: 5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1ccc2ccccc2c1C=C1C(=O)NC(=S)N(c2ccc(Oc3ccccc3)cc2)C1=O
• InChI: InChI=1S/C28H20N2O4S/c1-33-25-16-11-18-7-5-6-10-22(18)23(25)17-24-26(31)29-28(35)30(27(24)32)19-12-14-21(15-13-19)34-20-8-3-2-4-9-20/h2-17H,1H3,(H,29,31,35)
• InChIKey: YRHURUZKLXRHLG-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	5.47
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-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91164712) is 5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc2ccccc2c1C=C1C(=O)NC(=S)N(c2ccc(Oc3ccccc3)cc2)C1=O.

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

The InChIKey is YRHURUZKLXRHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O4S/c1-33-25-16-11-18-7-5-6-10-22(18)23(25)17-24-26(31)29-28(35)30(27(24)32)19-12-14-21(15-13-19)34-20-8-3-2-4-9-20/h2-17H,1H3,(H,29,31,35).

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

5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 480.55 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91164712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).