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

C26H22N2O7S — CID 126390879

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

5-[[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid (PubChem CID 126390879) has the molecular formula C26H22N2O7S and a molecular weight of 506.54 g/mol. Its IUPAC name is 5-[[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
• PubChem CID: 126390879
• Molecular Formula: C26H22N2O7S
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.11
• IUPAC Name: 5-[[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
• SMILES: COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccc(C(=O)O)o1
• InChI: InChI=1S/C26H22N2O7S/c1-14-4-6-17(10-15(14)2)28-24(30)19(23(29)27-26(28)36)11-16-5-8-20(22(12-16)33-3)34-13-18-7-9-21(35-18)25(31)32/h4-12H,13H2,1-3H3,(H,31,32)(H,27,29,36)/b19-11+
• InChIKey: SBUUBKKCJJDYTI-YBFXNURJSA-N
• XLogP: 4.01
• TPSA: 118.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 5-[[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid (CID 126390879) is 5-[[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid.

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

The canonical SMILES for 5-[[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid is COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccc(C(=O)O)o1.

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

The InChIKey is SBUUBKKCJJDYTI-YBFXNURJSA-N. The full InChI is InChI=1S/C26H22N2O7S/c1-14-4-6-17(10-15(14)2)28-24(30)19(23(29)27-26(28)36)11-16-5-8-20(22(12-16)33-3)34-13-18-7-9-21(35-18)25(31)32/h4-12H,13H2,1-3H3,(H,31,32)(H,27,29,36)/b19-11+.

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

5-[[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 506.54 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 126390879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).