ethyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate

C19H20INO6S — CID 126078482

About ethyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate

ethyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate (PubChem CID 126078482) has the molecular formula C19H20INO6S and a molecular weight of 517.34 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate
• PubChem CID: 126078482
• Molecular Formula: C19H20INO6S
• Molecular Weight: 517.34 g/mol
• Exact Mass: 517.01
• IUPAC Name: ethyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate
• SMILES: C=CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OCC)c(OCC)c2)C1=O
• InChI: InChI=1S/C19H20INO6S/c1-4-7-21-18(23)15(28-19(21)24)10-12-8-13(20)17(14(9-12)25-5-2)27-11-16(22)26-6-3/h4,8-10H,1,5-7,11H2,2-3H3/b15-10+
• InChIKey: BGQJHPKWXOYORV-XNTDXEJSSA-N
• XLogP: 3.85
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.34
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate (CID 126078482) is ethyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate is C=CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OCC)c(OCC)c2)C1=O.

What is the InChIKey of ethyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate?

The InChIKey is BGQJHPKWXOYORV-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H20INO6S/c1-4-7-21-18(23)15(28-19(21)24)10-12-8-13(20)17(14(9-12)25-5-2)27-11-16(22)26-6-3/h4,8-10H,1,5-7,11H2,2-3H3/b15-10+.

What are the key properties of ethyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate?

ethyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate has a molecular weight of 517.34 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate is sourced from PubChem (CID 126078482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).