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

C25H21BrClN3O2S — CID 126131131

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

(5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126131131) has the molecular formula C25H21BrClN3O2S and a molecular weight of 542.89 g/mol. Its IUPAC name is (5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126131131
• Molecular Formula: C25H21BrClN3O2S
• Molecular Weight: 542.89 g/mol
• Exact Mass: 541.02
• IUPAC Name: (5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1cccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(Br)c(Cl)c4)c3C)C(=O)NC2=S)c1C
• InChI: InChI=1S/C25H21BrClN3O2S/c1-13-6-5-7-22(15(13)3)30-24(32)19(23(31)28-25(30)33)11-17-10-14(2)29(16(17)4)18-8-9-20(26)21(27)12-18/h5-12H,1-4H3,(H,28,31,33)/b19-11+
• InChIKey: CSHQAZNHJYMAEF-YBFXNURJSA-N
• XLogP: 5.96
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.89
LogP ≤ 5	5.96
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)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126131131) is (5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(Br)c(Cl)c4)c3C)C(=O)NC2=S)c1C.

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

The InChIKey is CSHQAZNHJYMAEF-YBFXNURJSA-N. The full InChI is InChI=1S/C25H21BrClN3O2S/c1-13-6-5-7-22(15(13)3)30-24(32)19(23(31)28-25(30)33)11-17-10-14(2)29(16(17)4)18-8-9-20(26)21(27)12-18/h5-12H,1-4H3,(H,28,31,33)/b19-11+.

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

(5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 542.89 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126131131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).