4-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

C21H17BrN2O6S — CID 126197139

About 4-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

4-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 126197139) has the molecular formula C21H17BrN2O6S and a molecular weight of 505.35 g/mol. Its IUPAC name is 4-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• PubChem CID: 126197139
• Molecular Formula: C21H17BrN2O6S
• Molecular Weight: 505.35 g/mol
• Exact Mass: 504.00
• IUPAC Name: 4-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)cc(Br)c1OC
• InChI: InChI=1S/C21H17BrN2O6S/c1-3-30-16-10-11(9-15(22)17(16)29-2)8-14-18(25)23-21(31)24(19(14)26)13-6-4-12(5-7-13)20(27)28/h4-10H,3H2,1-2H3,(H,27,28)(H,23,25,31)/b14-8+
• InChIKey: BDFCEBHWZBGHFO-RIYZIHGNSA-N
• XLogP: 3.39
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.35
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
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 4-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The IUPAC name of 4-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 126197139) is 4-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

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

The canonical SMILES for 4-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)cc(Br)c1OC.

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

The InChIKey is BDFCEBHWZBGHFO-RIYZIHGNSA-N. The full InChI is InChI=1S/C21H17BrN2O6S/c1-3-30-16-10-11(9-15(22)17(16)29-2)8-14-18(25)23-21(31)24(19(14)26)13-6-4-12(5-7-13)20(27)28/h4-10H,3H2,1-2H3,(H,27,28)(H,23,25,31)/b14-8+.

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

4-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 505.35 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 126197139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).