5-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C29H27N3O4S2 — CID 90722164

About 5-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90722164) has the molecular formula C29H27N3O4S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is 5-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 90722164
• Molecular Formula: C29H27N3O4S2
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.14
• IUPAC Name: 5-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1CN1CCSCC1
• InChI: InChI=1S/C29H27N3O4S2/c1-35-26-12-7-20(17-21(26)19-31-13-15-38-16-14-31)18-25-27(33)30-29(37)32(28(25)34)22-8-10-24(11-9-22)36-23-5-3-2-4-6-23/h2-12,17-18H,13-16,19H2,1H3,(H,30,33,37)
• InChIKey: ONIMPUJWRBVZLW-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	4.87
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': '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-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90722164) is 5-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1CN1CCSCC1.

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

The InChIKey is ONIMPUJWRBVZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4S2/c1-35-26-12-7-20(17-21(26)19-31-13-15-38-16-14-31)18-25-27(33)30-29(37)32(28(25)34)22-8-10-24(11-9-22)36-23-5-3-2-4-6-23/h2-12,17-18H,13-16,19H2,1H3,(H,30,33,37).

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

5-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 545.69 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90722164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).