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

C26H17BrI2N2O5S — CID 126008805

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

4-[[4-[(E)-[1-(4-bromo-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid (PubChem CID 126008805) has the molecular formula C26H17BrI2N2O5S and a molecular weight of 803.21 g/mol. Its IUPAC name is 4-[[4-[(E)-[1-(4-bromo-2-methylphenyl)-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-(4-bromo-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid
• PubChem CID: 126008805
• Molecular Formula: C26H17BrI2N2O5S
• Molecular Weight: 803.21 g/mol
• Exact Mass: 801.81
• IUPAC Name: 4-[[4-[(E)-[1-(4-bromo-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid
• SMILES: Cc1cc(Br)ccc1N1C(=O)/C(=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(I)c2)C(=O)NC1=S
• InChI: InChI=1S/C26H17BrI2N2O5S/c1-13-8-17(27)6-7-21(13)31-24(33)18(23(32)30-26(31)37)9-15-10-19(28)22(20(29)11-15)36-12-14-2-4-16(5-3-14)25(34)35/h2-11H,12H2,1H3,(H,34,35)(H,30,32,37)/b18-9+
• InChIKey: YXKRLPQEJXEMCX-GIJQJNRQSA-N
• XLogP: 6.08
• 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	803.21
LogP ≤ 5	6.08
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-(4-bromo-2-methylphenyl)-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-(4-bromo-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid (CID 126008805) is 4-[[4-[(E)-[1-(4-bromo-2-methylphenyl)-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-(4-bromo-2-methylphenyl)-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-(4-bromo-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid is Cc1cc(Br)ccc1N1C(=O)/C(=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(I)c2)C(=O)NC1=S.

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

The InChIKey is YXKRLPQEJXEMCX-GIJQJNRQSA-N. The full InChI is InChI=1S/C26H17BrI2N2O5S/c1-13-8-17(27)6-7-21(13)31-24(33)18(23(32)30-26(31)37)9-15-10-19(28)22(20(29)11-15)36-12-14-2-4-16(5-3-14)25(34)35/h2-11H,12H2,1H3,(H,34,35)(H,30,32,37)/b18-9+.

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

4-[[4-[(E)-[1-(4-bromo-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid has a molecular weight of 803.21 g/mol, XLogP of 6.08, 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-(4-bromo-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126008805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).