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

C19H20BrNO8S — CID 126075042

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

methyl (2S)-2-[(5E)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126075042) has the molecular formula C19H20BrNO8S and a molecular weight of 502.34 g/mol. Its IUPAC name is methyl (2S)-2-[(5E)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(5E)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126075042
• Molecular Formula: C19H20BrNO8S
• Molecular Weight: 502.34 g/mol
• Exact Mass: 501.01
• IUPAC Name: methyl (2S)-2-[(5E)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• SMILES: CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC
• InChI: InChI=1S/C19H20BrNO8S/c1-5-28-15(22)9-29-16-12(20)6-11(7-13(16)26-3)8-14-17(23)21(19(25)30-14)10(2)18(24)27-4/h6-8,10H,5,9H2,1-4H3/b14-8+/t10-/m0/s1
• InChIKey: USQKPNCHENRHPT-CEITULEQSA-N
• XLogP: 3.00
• TPSA: 108.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.34
LogP ≤ 5	3.00
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 methyl (2S)-2-[(5E)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[(5E)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126075042) is methyl (2S)-2-[(5E)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

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

The canonical SMILES for methyl (2S)-2-[(5E)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC.

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

The InChIKey is USQKPNCHENRHPT-CEITULEQSA-N. The full InChI is InChI=1S/C19H20BrNO8S/c1-5-28-15(22)9-29-16-12(20)6-11(7-13(16)26-3)8-14-17(23)21(19(25)30-14)10(2)18(24)27-4/h6-8,10H,5,9H2,1-4H3/b14-8+/t10-/m0/s1.

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

methyl (2S)-2-[(5E)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 502.34 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(5E)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126075042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).