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

C27H20I2N2O5S — CID 126009875

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

4-[[4-[(E)-[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid (PubChem CID 126009875) has the molecular formula C27H20I2N2O5S and a molecular weight of 738.34 g/mol. Its IUPAC name is 4-[[4-[(E)-[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(E)-[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid
• PubChem CID: 126009875
• Molecular Formula: C27H20I2N2O5S
• Molecular Weight: 738.34 g/mol
• Exact Mass: 737.92
• IUPAC Name: 4-[[4-[(E)-[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid
• SMILES: Cc1cccc(N2C(=O)/C(=C/c3cc(I)c(OCc4ccc(C(=O)O)cc4)c(I)c3)C(=O)NC2=S)c1C
• InChI: InChI=1S/C27H20I2N2O5S/c1-14-4-3-5-22(15(14)2)31-25(33)19(24(32)30-27(31)37)10-17-11-20(28)23(21(29)12-17)36-13-16-6-8-18(9-7-16)26(34)35/h3-12H,13H2,1-2H3,(H,34,35)(H,30,32,37)/b19-10+
• InChIKey: YYLSSBHCEJGHDX-VXLYETTFSA-N
• XLogP: 5.62
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.34
LogP ≤ 5	5.62
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': 'iodine', '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-[[4-[(E)-[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(E)-[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid (CID 126009875) is 4-[[4-[(E)-[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[4-[(E)-[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid is Cc1cccc(N2C(=O)/C(=C/c3cc(I)c(OCc4ccc(C(=O)O)cc4)c(I)c3)C(=O)NC2=S)c1C.

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

The InChIKey is YYLSSBHCEJGHDX-VXLYETTFSA-N. The full InChI is InChI=1S/C27H20I2N2O5S/c1-14-4-3-5-22(15(14)2)31-25(33)19(24(32)30-27(31)37)10-17-11-20(28)23(21(29)12-17)36-13-16-6-8-18(9-7-16)26(34)35/h3-12H,13H2,1-2H3,(H,34,35)(H,30,32,37)/b19-10+.

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

4-[[4-[(E)-[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid has a molecular weight of 738.34 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(E)-[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126009875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).