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

C20H21IN2O7S — CID 126135192

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

ethyl 2-[2-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126135192) has the molecular formula C20H21IN2O7S and a molecular weight of 560.37 g/mol. Its IUPAC name is ethyl 2-[2-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: ethyl 2-[2-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126135192
• Molecular Formula: C20H21IN2O7S
• Molecular Weight: 560.37 g/mol
• Exact Mass: 560.01
• IUPAC Name: ethyl 2-[2-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1I
• InChI: InChI=1S/C20H21IN2O7S/c1-2-29-18(25)12-30-15-4-3-13(9-14(15)21)10-16-19(26)23(20(27)31-16)11-17(24)22-5-7-28-8-6-22/h3-4,9-10H,2,5-8,11-12H2,1H3/b16-10+
• InChIKey: SUDPSVKKBPROGW-MHWRWJLKSA-N
• XLogP: 2.13
• TPSA: 102.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.37
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 ethyl 2-[2-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 ethyl 2-[2-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126135192) is ethyl 2-[2-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 ethyl 2-[2-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 ethyl 2-[2-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1I.

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

The InChIKey is SUDPSVKKBPROGW-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H21IN2O7S/c1-2-29-18(25)12-30-15-4-3-13(9-14(15)21)10-16-19(26)23(20(27)31-16)11-17(24)22-5-7-28-8-6-22/h3-4,9-10H,2,5-8,11-12H2,1H3/b16-10+.

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

ethyl 2-[2-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 560.37 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-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 126135192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).