methyl 4-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C26H20F3N3O4S — CID 126230645

About methyl 4-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 126230645) has the molecular formula C26H20F3N3O4S and a molecular weight of 527.52 g/mol. Its IUPAC name is methyl 4-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 126230645
• Molecular Formula: C26H20F3N3O4S
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.11
• IUPAC Name: methyl 4-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: COC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)c2C)cc1
• InChI: InChI=1S/C26H20F3N3O4S/c1-14-11-17(15(2)31(14)19-9-7-16(8-10-19)24(35)36-3)12-21-22(33)30-25(37)32(23(21)34)20-6-4-5-18(13-20)26(27,28)29/h4-13H,1-3H3,(H,30,33,37)/b21-12+
• InChIKey: HRMOQTZVOBUWHV-CIAFOILYSA-N
• XLogP: 4.73
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of methyl 4-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 126230645) is methyl 4-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 4-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for methyl 4-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)c2C)cc1.

What is the InChIKey of methyl 4-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The InChIKey is HRMOQTZVOBUWHV-CIAFOILYSA-N. The full InChI is InChI=1S/C26H20F3N3O4S/c1-14-11-17(15(2)31(14)19-9-7-16(8-10-19)24(35)36-3)12-21-22(33)30-25(37)32(23(21)34)20-6-4-5-18(13-20)26(27,28)29/h4-13H,1-3H3,(H,30,33,37)/b21-12+.

What are the key properties of methyl 4-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

methyl 4-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 527.52 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 126230645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).