propan-2-yl 2-[(5E)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C20H24INO6S — CID 126109309

About propan-2-yl 2-[(5E)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[(5E)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126109309) has the molecular formula C20H24INO6S and a molecular weight of 533.38 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(5E)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126109309
• Molecular Formula: C20H24INO6S
• Molecular Weight: 533.38 g/mol
• Exact Mass: 533.04
• IUPAC Name: propan-2-yl 2-[(5E)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(I)c1OC(C)C
• InChI: InChI=1S/C20H24INO6S/c1-6-26-15-8-13(7-14(21)18(15)28-12(4)5)9-16-19(24)22(20(25)29-16)10-17(23)27-11(2)3/h7-9,11-12H,6,10H2,1-5H3/b16-9+
• InChIKey: WWBITGLGTAZKIL-CXUHLZMHSA-N
• XLogP: 4.47
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.38
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 propan-2-yl 2-[(5E)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of propan-2-yl 2-[(5E)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126109309) is propan-2-yl 2-[(5E)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for propan-2-yl 2-[(5E)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(I)c1OC(C)C.

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

The InChIKey is WWBITGLGTAZKIL-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H24INO6S/c1-6-26-15-8-13(7-14(21)18(15)28-12(4)5)9-16-19(24)22(20(25)29-16)10-17(23)27-11(2)3/h7-9,11-12H,6,10H2,1-5H3/b16-9+.

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

propan-2-yl 2-[(5E)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 533.38 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(5E)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126109309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).