methyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

C22H19BrN2O5S — CID 126387978

About methyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

methyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126387978) has the molecular formula C22H19BrN2O5S and a molecular weight of 503.37 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126387978
• Molecular Formula: C22H19BrN2O5S
• Molecular Weight: 503.37 g/mol
• Exact Mass: 502.02
• IUPAC Name: methyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)OC)c(Br)c3)C(=O)NC2=S)cc1
• InChI: InChI=1S/C22H19BrN2O5S/c1-3-13-4-7-15(8-5-13)25-21(28)16(20(27)24-22(25)31)10-14-6-9-18(17(23)11-14)30-12-19(26)29-2/h4-11H,3,12H2,1-2H3,(H,24,27,31)/b16-10+
• InChIKey: XOMHNNUPRMPJND-MHWRWJLKSA-N
• XLogP: 3.39
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.37
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
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 methyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (CID 126387978) is methyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)OC)c(Br)c3)C(=O)NC2=S)cc1.

What is the InChIKey of methyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is XOMHNNUPRMPJND-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H19BrN2O5S/c1-3-13-4-7-15(8-5-13)25-21(28)16(20(27)24-22(25)31)10-14-6-9-18(17(23)11-14)30-12-19(26)29-2/h4-11H,3,12H2,1-2H3,(H,24,27,31)/b16-10+.

What are the key properties of methyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?

methyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 503.37 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126387978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).