3-[5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

C24H18BrN3O4S — CID 4982976

About 3-[5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

3-[5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 4982976) has the molecular formula C24H18BrN3O4S and a molecular weight of 524.40 g/mol. Its IUPAC name is 3-[5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• PubChem CID: 4982976
• Molecular Formula: C24H18BrN3O4S
• Molecular Weight: 524.40 g/mol
• Exact Mass: 523.02
• IUPAC Name: 3-[5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• SMILES: Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)c(C)n1-c1ccccc1Br
• InChI: InChI=1S/C24H18BrN3O4S/c1-13-10-16(14(2)27(13)20-9-4-3-8-19(20)25)12-18-21(29)26-24(33)28(22(18)30)17-7-5-6-15(11-17)23(31)32/h3-12H,1-2H3,(H,31,32)(H,26,29,33)
• InChIKey: MXMFOAFYXWAYNQ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.40
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
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 3-[5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The IUPAC name of 3-[5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 4982976) is 3-[5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

What is the SMILES notation for 3-[5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The canonical SMILES for 3-[5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)c(C)n1-c1ccccc1Br.

What is the InChIKey of 3-[5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The InChIKey is MXMFOAFYXWAYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN3O4S/c1-13-10-16(14(2)27(13)20-9-4-3-8-19(20)25)12-18-21(29)26-24(33)28(22(18)30)17-7-5-6-15(11-17)23(31)32/h3-12H,1-2H3,(H,31,32)(H,26,29,33).

What are the key properties of 3-[5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

3-[5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 524.40 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 4982976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).