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

C16H13I2NO5S — CID 126079610

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

methyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetate (PubChem CID 126079610) has the molecular formula C16H13I2NO5S and a molecular weight of 585.16 g/mol. Its IUPAC name is methyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetate
• PubChem CID: 126079610
• Molecular Formula: C16H13I2NO5S
• Molecular Weight: 585.16 g/mol
• Exact Mass: 584.86
• IUPAC Name: methyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetate
• SMILES: C=CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OC)c(I)c2)C1=O
• InChI: InChI=1S/C16H13I2NO5S/c1-3-4-19-15(21)12(25-16(19)22)7-9-5-10(17)14(11(18)6-9)24-8-13(20)23-2/h3,5-7H,1,4,8H2,2H3/b12-7+
• InChIKey: GHJSICNEZNDFLW-KPKJPENVSA-N
• XLogP: 3.67
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.16
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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 methyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetate?

The IUPAC name of methyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetate (CID 126079610) is methyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetate.

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

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

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

The InChIKey is GHJSICNEZNDFLW-KPKJPENVSA-N. The full InChI is InChI=1S/C16H13I2NO5S/c1-3-4-19-15(21)12(25-16(19)22)7-9-5-10(17)14(11(18)6-9)24-8-13(20)23-2/h3,5-7H,1,4,8H2,2H3/b12-7+.

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

methyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetate has a molecular weight of 585.16 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetate is sourced from PubChem (CID 126079610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).