(5E)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione

C30H21F3N4O4S2 — CID 126247389

About (5E)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione

(5E)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione (PubChem CID 126247389) has the molecular formula C30H21F3N4O4S2 and a molecular weight of 622.65 g/mol. Its IUPAC name is (5E)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
• PubChem CID: 126247389
• Molecular Formula: C30H21F3N4O4S2
• Molecular Weight: 622.65 g/mol
• Exact Mass: 622.10
• IUPAC Name: (5E)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
• SMILES: Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C30H21F3N4O4S2/c1-17-14-19(15-26-27(38)34-29(42)36(28(26)39)23-5-3-4-20(16-23)30(31,32)33)18(2)35(17)21-6-10-24(11-7-21)43-25-12-8-22(9-13-25)37(40)41/h3-16H,1-2H3,(H,34,38,42)/b26-15+
• InChIKey: JKTZILYIJQCNLE-CVKSISIWSA-N
• XLogP: 7.00
• TPSA: 97.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.65
LogP ≤ 5	7.00
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': 'pyrrole_A(118)', '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 (5E)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione (CID 126247389) is (5E)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione is Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of (5E)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione?

The InChIKey is JKTZILYIJQCNLE-CVKSISIWSA-N. The full InChI is InChI=1S/C30H21F3N4O4S2/c1-17-14-19(15-26-27(38)34-29(42)36(28(26)39)23-5-3-4-20(16-23)30(31,32)33)18(2)35(17)21-6-10-24(11-7-21)43-25-12-8-22(9-13-25)37(40)41/h3-16H,1-2H3,(H,34,38,42)/b26-15+.

What are the key properties of (5E)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione?

(5E)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione has a molecular weight of 622.65 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126247389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).