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

C23H16BrCl2N3O2S — CID 2258136

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

(5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2258136) has the molecular formula C23H16BrCl2N3O2S and a molecular weight of 549.28 g/mol. Its IUPAC name is (5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 2258136
• Molecular Formula: C23H16BrCl2N3O2S
• Molecular Weight: 549.28 g/mol
• Exact Mass: 546.95
• IUPAC Name: (5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1-c1ccc(Br)cc1
• InChI: InChI=1S/C23H16BrCl2N3O2S/c1-12-9-14(13(2)28(12)17-6-3-15(24)4-7-17)10-18-21(30)27-23(32)29(22(18)31)20-8-5-16(25)11-19(20)26/h3-11H,1-2H3,(H,27,30,32)/b18-10+
• InChIKey: AMIGUFSSUWOTIB-VCHYOVAHSA-N
• XLogP: 5.99
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.28
LogP ≤ 5	5.99
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-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2258136) is (5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1-c1ccc(Br)cc1.

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

The InChIKey is AMIGUFSSUWOTIB-VCHYOVAHSA-N. The full InChI is InChI=1S/C23H16BrCl2N3O2S/c1-12-9-14(13(2)28(12)17-6-3-15(24)4-7-17)10-18-21(30)27-23(32)29(22(18)31)20-8-5-16(25)11-19(20)26/h3-11H,1-2H3,(H,27,30,32)/b18-10+.

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

(5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 549.28 g/mol, XLogP of 5.99, 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-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2258136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).