ethyl 2-[5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C21H16I2N2O7S — CID 5126349

About ethyl 2-[5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

ethyl 2-[5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 5126349) has the molecular formula C21H16I2N2O7S and a molecular weight of 694.24 g/mol. Its IUPAC name is ethyl 2-[5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 5126349
• Molecular Formula: C21H16I2N2O7S
• Molecular Weight: 694.24 g/mol
• Exact Mass: 693.88
• IUPAC Name: ethyl 2-[5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCOC(=O)CN1C(=O)SC(=Cc2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C1=O
• InChI: InChI=1S/C21H16I2N2O7S/c1-2-31-18(26)10-24-20(27)17(33-21(24)28)9-13-7-15(22)19(16(23)8-13)32-11-12-3-5-14(6-4-12)25(29)30/h3-9H,2,10-11H2,1H3
• InChIKey: KGFRJZHSPIOJDN-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 116.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.24
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of ethyl 2-[5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 5126349) is ethyl 2-[5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for ethyl 2-[5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)SC(=Cc2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C1=O.

What is the InChIKey of ethyl 2-[5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is KGFRJZHSPIOJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16I2N2O7S/c1-2-31-18(26)10-24-20(27)17(33-21(24)28)9-13-7-15(22)19(16(23)8-13)32-11-12-3-5-14(6-4-12)25(29)30/h3-9H,2,10-11H2,1H3.

What are the key properties of ethyl 2-[5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

ethyl 2-[5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 694.24 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 5126349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).