ethyl (2S)-2-[(5E)-5-[[2-bromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C21H24BrNO8S — CID 126023788

About ethyl (2S)-2-[(5E)-5-[[2-bromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

ethyl (2S)-2-[(5E)-5-[[2-bromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126023788) has the molecular formula C21H24BrNO8S and a molecular weight of 530.39 g/mol. Its IUPAC name is ethyl (2S)-2-[(5E)-5-[[2-bromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[(5E)-5-[[2-bromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126023788
• Molecular Formula: C21H24BrNO8S
• Molecular Weight: 530.39 g/mol
• Exact Mass: 529.04
• IUPAC Name: ethyl (2S)-2-[(5E)-5-[[2-bromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• SMILES: CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OCC
• InChI: InChI=1S/C21H24BrNO8S/c1-5-28-15-8-13(14(22)10-16(15)31-11-18(24)29-6-2)9-17-19(25)23(21(27)32-17)12(4)20(26)30-7-3/h8-10,12H,5-7,11H2,1-4H3/b17-9+/t12-/m0/s1
• InChIKey: FFHTYLIZOQFPOS-UWONZBIMSA-N
• XLogP: 3.78
• 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	530.39
LogP ≤ 5	3.78
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 ethyl (2S)-2-[(5E)-5-[[2-bromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of ethyl (2S)-2-[(5E)-5-[[2-bromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126023788) is ethyl (2S)-2-[(5E)-5-[[2-bromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

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

The canonical SMILES for ethyl (2S)-2-[(5E)-5-[[2-bromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OCC.

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

The InChIKey is FFHTYLIZOQFPOS-UWONZBIMSA-N. The full InChI is InChI=1S/C21H24BrNO8S/c1-5-28-15-8-13(14(22)10-16(15)31-11-18(24)29-6-2)9-17-19(25)23(21(27)32-17)12(4)20(26)30-7-3/h8-10,12H,5-7,11H2,1-4H3/b17-9+/t12-/m0/s1.

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

ethyl (2S)-2-[(5E)-5-[[2-bromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 530.39 g/mol, XLogP of 3.78, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[(5E)-5-[[2-bromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126023788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).