tert-butyl 2-[5-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C20H22INO8S — CID 3918562

About tert-butyl 2-[5-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

tert-butyl 2-[5-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 3918562) has the molecular formula C20H22INO8S and a molecular weight of 563.37 g/mol. Its IUPAC name is tert-butyl 2-[5-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 3918562
• Molecular Formula: C20H22INO8S
• Molecular Weight: 563.37 g/mol
• Exact Mass: 563.01
• IUPAC Name: tert-butyl 2-[5-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: COC(=O)COc1c(I)cc(C=C2SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc1OC
• InChI: InChI=1S/C20H22INO8S/c1-20(2,3)30-15(23)9-22-18(25)14(31-19(22)26)8-11-6-12(21)17(13(7-11)27-4)29-10-16(24)28-5/h6-8H,9-10H2,1-5H3
• InChIKey: YPYBKPSNHYBCSO-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 108.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.37
LogP ≤ 5	3.23
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 tert-butyl 2-[5-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[5-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 3918562) is tert-butyl 2-[5-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[5-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[5-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COC(=O)COc1c(I)cc(C=C2SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc1OC.

What is the InChIKey of tert-butyl 2-[5-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is YPYBKPSNHYBCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22INO8S/c1-20(2,3)30-15(23)9-22-18(25)14(31-19(22)26)8-11-6-12(21)17(13(7-11)27-4)29-10-16(24)28-5/h6-8H,9-10H2,1-5H3.

What are the key properties of tert-butyl 2-[5-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

tert-butyl 2-[5-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 563.37 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 3918562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).