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

C23H21IN2O5S — CID 126380453

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

ethyl 2-[4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate (PubChem CID 126380453) has the molecular formula C23H21IN2O5S and a molecular weight of 564.40 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate
• PubChem CID: 126380453
• Molecular Formula: C23H21IN2O5S
• Molecular Weight: 564.40 g/mol
• Exact Mass: 564.02
• IUPAC Name: ethyl 2-[4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1I
• InChI: InChI=1S/C23H21IN2O5S/c1-3-14-5-8-16(9-6-14)26-22(29)17(21(28)25-23(26)32)11-15-7-10-19(18(24)12-15)31-13-20(27)30-4-2/h5-12H,3-4,13H2,1-2H3,(H,25,28,32)/b17-11+
• InChIKey: QBURCUGQFBVOGR-GZTJUZNOSA-N
• XLogP: 3.63
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.40
LogP ≤ 5	3.63
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': '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 ethyl 2-[4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate (CID 126380453) is ethyl 2-[4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate is CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1I.

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

The InChIKey is QBURCUGQFBVOGR-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H21IN2O5S/c1-3-14-5-8-16(9-6-14)26-22(29)17(21(28)25-23(26)32)11-15-7-10-19(18(24)12-15)31-13-20(27)30-4-2/h5-12H,3-4,13H2,1-2H3,(H,25,28,32)/b17-11+.

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

ethyl 2-[4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate has a molecular weight of 564.40 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate is sourced from PubChem (CID 126380453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).