ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C23H19IN2O9S — CID 126267084

About ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126267084) has the molecular formula C23H19IN2O9S and a molecular weight of 626.38 g/mol. Its IUPAC name is ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126267084
• Molecular Formula: C23H19IN2O9S
• Molecular Weight: 626.38 g/mol
• Exact Mass: 625.99
• IUPAC Name: ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC
• InChI: InChI=1S/C23H19IN2O9S/c1-3-34-20(28)12-35-21-16(24)8-13(9-18(21)33-2)10-19-22(29)25(23(30)36-19)11-17(27)14-4-6-15(7-5-14)26(31)32/h4-10H,3,11-12H2,1-2H3/b19-10+
• InChIKey: YKMOYKHYJASMCZ-VXLYETTFSA-N
• XLogP: 4.07
• TPSA: 142.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.38
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126267084) is ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC.

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

The InChIKey is YKMOYKHYJASMCZ-VXLYETTFSA-N. The full InChI is InChI=1S/C23H19IN2O9S/c1-3-34-20(28)12-35-21-16(24)8-13(9-18(21)33-2)10-19-22(29)25(23(30)36-19)11-17(27)14-4-6-15(7-5-14)26(31)32/h4-10H,3,11-12H2,1-2H3/b19-10+.

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

ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 626.38 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-iodo-6-methoxy-4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126267084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).