5-[[1-(4-bromophenyl)pyrazol-4-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H17BrN4O3S — CID 91290463

About 5-[[1-(4-bromophenyl)pyrazol-4-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[1-(4-bromophenyl)pyrazol-4-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91290463) has the molecular formula C26H17BrN4O3S and a molecular weight of 545.42 g/mol. Its IUPAC name is 5-[[1-(4-bromophenyl)pyrazol-4-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[1-(4-bromophenyl)pyrazol-4-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91290463
• Molecular Formula: C26H17BrN4O3S
• Molecular Weight: 545.42 g/mol
• Exact Mass: 544.02
• IUPAC Name: 5-[[1-(4-bromophenyl)pyrazol-4-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1cnn(-c2ccc(Br)cc2)c1
• InChI: InChI=1S/C26H17BrN4O3S/c27-18-6-8-19(9-7-18)30-16-17(15-28-30)14-23-24(32)29-26(35)31(25(23)33)20-10-12-22(13-11-20)34-21-4-2-1-3-5-21/h1-16H,(H,29,32,35)
• InChIKey: JAEDQYAYBOPPOA-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.42
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', '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 5-[[1-(4-bromophenyl)pyrazol-4-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[1-(4-bromophenyl)pyrazol-4-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91290463) is 5-[[1-(4-bromophenyl)pyrazol-4-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[[1-(4-bromophenyl)pyrazol-4-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1cnn(-c2ccc(Br)cc2)c1.

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

The InChIKey is JAEDQYAYBOPPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrN4O3S/c27-18-6-8-19(9-7-18)30-16-17(15-28-30)14-23-24(32)29-26(35)31(25(23)33)20-10-12-22(13-11-20)34-21-4-2-1-3-5-21/h1-16H,(H,29,32,35).

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

5-[[1-(4-bromophenyl)pyrazol-4-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 545.42 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(4-bromophenyl)pyrazol-4-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91290463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).