(5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H24ClN3O3S — CID 126384081

About (5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126384081) has the molecular formula C26H24ClN3O3S and a molecular weight of 494.02 g/mol. Its IUPAC name is (5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126384081
• Molecular Formula: C26H24ClN3O3S
• Molecular Weight: 494.02 g/mol
• Exact Mass: 493.12
• IUPAC Name: (5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cc(Cl)ccc4OC)c3C)C(=O)NC2=S)cc1
• InChI: InChI=1S/C26H24ClN3O3S/c1-5-17-6-9-20(10-7-17)30-25(32)21(24(31)28-26(30)34)13-18-12-15(2)29(16(18)3)22-14-19(27)8-11-23(22)33-4/h6-14H,5H2,1-4H3,(H,28,31,34)/b21-13+
• InChIKey: WWBPWRDDVFOZOW-FYJGNVAPSA-N
• XLogP: 5.15
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.02
LogP ≤ 5	5.15
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': '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 (5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126384081) is (5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cc(Cl)ccc4OC)c3C)C(=O)NC2=S)cc1.

What is the InChIKey of (5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is WWBPWRDDVFOZOW-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H24ClN3O3S/c1-5-17-6-9-20(10-7-17)30-25(32)21(24(31)28-26(30)34)13-18-12-15(2)29(16(18)3)22-14-19(27)8-11-23(22)33-4/h6-14H,5H2,1-4H3,(H,28,31,34)/b21-13+.

What are the key properties of (5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 494.02 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126384081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).