methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C21H23IN2O8S — CID 124665534

About methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 124665534) has the molecular formula C21H23IN2O8S and a molecular weight of 590.39 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 124665534
• Molecular Formula: C21H23IN2O8S
• Molecular Weight: 590.39 g/mol
• Exact Mass: 590.02
• IUPAC Name: methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OCC(=O)OC
• InChI: InChI=1S/C21H23IN2O8S/c1-3-31-15-9-13(8-14(22)19(15)32-12-18(26)29-2)10-16-20(27)24(21(28)33-16)11-17(25)23-4-6-30-7-5-23/h8-10H,3-7,11-12H2,1-2H3/b16-10+
• InChIKey: OZHPTUVVJOMUSW-MHWRWJLKSA-N
• XLogP: 2.14
• TPSA: 111.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.39
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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-[2-ethoxy-6-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 124665534) is methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OCC(=O)OC.

What is the InChIKey of methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is OZHPTUVVJOMUSW-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H23IN2O8S/c1-3-31-15-9-13(8-14(22)19(15)32-12-18(26)29-2)10-16-20(27)24(21(28)33-16)11-17(25)23-4-6-30-7-5-23/h8-10H,3-7,11-12H2,1-2H3/b16-10+.

What are the key properties of methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 590.39 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 124665534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).