3-[5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

C24H24N2O5S — CID 4559219

About 3-[5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

3-[5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 4559219) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is 3-[5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• PubChem CID: 4559219
• Molecular Formula: C24H24N2O5S
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.14
• IUPAC Name: 3-[5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• SMILES: CCOc1cc(C)c(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1C(C)C
• InChI: InChI=1S/C24H24N2O5S/c1-5-31-20-9-14(4)16(11-18(20)13(2)3)12-19-21(27)25-24(32)26(22(19)28)17-8-6-7-15(10-17)23(29)30/h6-13H,5H2,1-4H3,(H,29,30)(H,25,27,32)
• InChIKey: YMPWFGISRYIMEE-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	4.05
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': '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-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The IUPAC name of 3-[5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 4559219) is 3-[5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

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

The canonical SMILES for 3-[5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is CCOc1cc(C)c(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1C(C)C.

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

The InChIKey is YMPWFGISRYIMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-5-31-20-9-14(4)16(11-18(20)13(2)3)12-19-21(27)25-24(32)26(22(19)28)17-8-6-7-15(10-17)23(29)30/h6-13H,5H2,1-4H3,(H,29,30)(H,25,27,32).

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

3-[5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 452.53 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 4559219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).