[(2R)-butan-2-yl] 2-[(5E)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C21H24INO8S — CID 126207909

About [(2R)-butan-2-yl] 2-[(5E)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

[(2R)-butan-2-yl] 2-[(5E)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126207909) has the molecular formula C21H24INO8S and a molecular weight of 577.39 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-[(5E)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: [(2R)-butan-2-yl] 2-[(5E)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126207909
• Molecular Formula: C21H24INO8S
• Molecular Weight: 577.39 g/mol
• Exact Mass: 577.03
• IUPAC Name: [(2R)-butan-2-yl] 2-[(5E)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1OC
• InChI: InChI=1S/C21H24INO8S/c1-5-12(3)31-17(24)10-23-20(26)16(32-21(23)27)9-13-7-14(22)19(15(8-13)28-4)30-11-18(25)29-6-2/h7-9,12H,5-6,10-11H2,1-4H3/b16-9+/t12-/m1/s1
• InChIKey: XHSYXNHNRFDYGU-GFQQVXNGSA-N
• XLogP: 3.62
• TPSA: 108.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.39
LogP ≤ 5	3.62
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 [(2R)-butan-2-yl] 2-[(5E)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of [(2R)-butan-2-yl] 2-[(5E)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126207909) is [(2R)-butan-2-yl] 2-[(5E)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for [(2R)-butan-2-yl] 2-[(5E)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for [(2R)-butan-2-yl] 2-[(5E)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1OC.

What is the InChIKey of [(2R)-butan-2-yl] 2-[(5E)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is XHSYXNHNRFDYGU-GFQQVXNGSA-N. The full InChI is InChI=1S/C21H24INO8S/c1-5-12(3)31-17(24)10-23-20(26)16(32-21(23)27)9-13-7-14(22)19(15(8-13)28-4)30-11-18(25)29-6-2/h7-9,12H,5-6,10-11H2,1-4H3/b16-9+/t12-/m1/s1.

What are the key properties of [(2R)-butan-2-yl] 2-[(5E)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

[(2R)-butan-2-yl] 2-[(5E)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 577.39 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-butan-2-yl] 2-[(5E)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126207909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).