4-[[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

C28H24N2O6S — CID 126194398

About 4-[[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

4-[[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126194398) has the molecular formula C28H24N2O6S and a molecular weight of 516.58 g/mol. Its IUPAC name is 4-[[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126194398
• Molecular Formula: C28H24N2O6S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.14
• IUPAC Name: 4-[[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: COc1cccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H24N2O6S/c1-16-7-12-22(17(2)13-16)30-26(32)21(25(31)29-28(30)37)14-20-5-4-6-23(35-3)24(20)36-15-18-8-10-19(11-9-18)27(33)34/h4-14H,15H2,1-3H3,(H,33,34)(H,29,31,37)/b21-14+
• InChIKey: BLUWJYCJKSHQPE-KGENOOAVSA-N
• XLogP: 4.42
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	4.42
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-[[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126194398) is 4-[[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)c1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The InChIKey is BLUWJYCJKSHQPE-KGENOOAVSA-N. The full InChI is InChI=1S/C28H24N2O6S/c1-16-7-12-22(17(2)13-16)30-26(32)21(25(31)29-28(30)37)14-20-5-4-6-23(35-3)24(20)36-15-18-8-10-19(11-9-18)27(33)34/h4-14H,15H2,1-3H3,(H,33,34)(H,29,31,37)/b21-14+.

What are the key properties of 4-[[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

4-[[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 516.58 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126194398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).