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

C27H27N3O2S — CID 126251613

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

(5E)-1-(2,5-dimethylphenyl)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126251613) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is (5E)-1-(2,5-dimethylphenyl)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(2,5-dimethylphenyl)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126251613
• Molecular Formula: C27H27N3O2S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.18
• IUPAC Name: (5E)-1-(2,5-dimethylphenyl)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1ccc(C)c(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C)c(C)c4)c3C)C(=O)NC2=S)c1
• InChI: InChI=1S/C27H27N3O2S/c1-15-7-8-17(3)24(11-15)30-26(32)23(25(31)28-27(30)33)14-21-13-19(5)29(20(21)6)22-10-9-16(2)18(4)12-22/h7-14H,1-6H3,(H,28,31,33)/b23-14+
• InChIKey: SWIRQVCENRZJIP-OEAKJJBVSA-N
• XLogP: 5.16
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-1-(2,5-dimethylphenyl)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(2,5-dimethylphenyl)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126251613) is (5E)-1-(2,5-dimethylphenyl)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-1-(2,5-dimethylphenyl)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(C)c(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C)c(C)c4)c3C)C(=O)NC2=S)c1.

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

The InChIKey is SWIRQVCENRZJIP-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-15-7-8-17(3)24(11-15)30-26(32)23(25(31)28-27(30)33)14-21-13-19(5)29(20(21)6)22-10-9-16(2)18(4)12-22/h7-14H,1-6H3,(H,28,31,33)/b23-14+.

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

(5E)-1-(2,5-dimethylphenyl)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 457.60 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2,5-dimethylphenyl)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126251613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).