propan-2-yl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C20H22BrNO8S — CID 124642686

About propan-2-yl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 124642686) has the molecular formula C20H22BrNO8S and a molecular weight of 516.37 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 124642686
• Molecular Formula: C20H22BrNO8S
• Molecular Weight: 516.37 g/mol
• Exact Mass: 515.02
• IUPAC Name: propan-2-yl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]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(Br)c1OCC(=O)OC
• InChI: InChI=1S/C20H22BrNO8S/c1-5-28-14-7-12(6-13(21)18(14)29-10-17(24)27-4)8-15-19(25)22(20(26)31-15)9-16(23)30-11(2)3/h6-8,11H,5,9-10H2,1-4H3/b15-8+
• InChIKey: FBFQIZCZRHRUSO-OVCLIPMQSA-N
• XLogP: 3.39
• TPSA: 108.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.37
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of propan-2-yl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 124642686) is propan-2-yl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for propan-2-yl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]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(Br)c1OCC(=O)OC.

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

The InChIKey is FBFQIZCZRHRUSO-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H22BrNO8S/c1-5-28-14-7-12(6-13(21)18(14)29-10-17(24)27-4)8-15-19(25)22(20(26)31-15)9-16(23)30-11(2)3/h6-8,11H,5,9-10H2,1-4H3/b15-8+.

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

propan-2-yl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 516.37 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 124642686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).