(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C31H29FN2O4S — CID 126387306

About (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126387306) has the molecular formula C31H29FN2O4S and a molecular weight of 544.65 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126387306
• Molecular Formula: C31H29FN2O4S
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.18
• IUPAC Name: (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C31H29FN2O4S/c1-4-7-23-16-22(18-27(37-6-3)28(23)38-19-21-8-12-24(32)13-9-21)17-26-29(35)33-31(39)34(30(26)36)25-14-10-20(5-2)11-15-25/h4,8-18H,1,5-7,19H2,2-3H3,(H,33,35,39)/b26-17+
• InChIKey: OFMKFMKIAIQBAQ-YZSQISJMSA-N
• XLogP: 5.93
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	5.93
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': 'isolated_alkene', '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-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126387306) is (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCc1ccc(F)cc1.

What is the InChIKey of (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is OFMKFMKIAIQBAQ-YZSQISJMSA-N. The full InChI is InChI=1S/C31H29FN2O4S/c1-4-7-23-16-22(18-27(37-6-3)28(23)38-19-21-8-12-24(32)13-9-21)17-26-29(35)33-31(39)34(30(26)36)25-14-10-20(5-2)11-15-25/h4,8-18H,1,5-7,19H2,2-3H3,(H,33,35,39)/b26-17+.

What are the key properties of (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 544.65 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126387306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).