5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H18F3N3O6S — CID 126083575

About 5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126083575) has the molecular formula C23H18F3N3O6S and a molecular weight of 521.47 g/mol. Its IUPAC name is 5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126083575
• Molecular Formula: C23H18F3N3O6S
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.09
• IUPAC Name: 5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H18F3N3O6S/c1-3-5-13-8-12(9-15-20(30)27-22(36)28-21(15)31)10-18(34-4-2)19(13)35-17-7-6-14(23(24,25)26)11-16(17)29(32)33/h3,6-11H,1,4-5H2,2H3,(H2,27,28,30,31,36)
• InChIKey: CVUOXRLLSSGXIW-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 119.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	4.45
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126083575) is 5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of 5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is CVUOXRLLSSGXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O6S/c1-3-5-13-8-12(9-15-20(30)27-22(36)28-21(15)31)10-18(34-4-2)19(13)35-17-7-6-14(23(24,25)26)11-16(17)29(32)33/h3,6-11H,1,4-5H2,2H3,(H2,27,28,30,31,36).

What are the key properties of 5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 521.47 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126083575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).