methyl (2S)-2-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C23H21Br2NO6S — CID 126077018

About methyl (2S)-2-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

methyl (2S)-2-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126077018) has the molecular formula C23H21Br2NO6S and a molecular weight of 599.30 g/mol. Its IUPAC name is methyl (2S)-2-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126077018
• Molecular Formula: C23H21Br2NO6S
• Molecular Weight: 599.30 g/mol
• Exact Mass: 596.95
• IUPAC Name: methyl (2S)-2-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• SMILES: CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(Br)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C23H21Br2NO6S/c1-4-31-18-10-15(9-17(25)20(18)32-12-14-5-7-16(24)8-6-14)11-19-21(27)26(23(29)33-19)13(2)22(28)30-3/h5-11,13H,4,12H2,1-3H3/b19-11+/t13-/m0/s1
• InChIKey: OCLWXJUJYBYZET-MDBUFAAASA-N
• XLogP: 5.79
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.30
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126077018) is methyl (2S)-2-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

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

The canonical SMILES for methyl (2S)-2-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(Br)c1OCc1ccc(Br)cc1.

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

The InChIKey is OCLWXJUJYBYZET-MDBUFAAASA-N. The full InChI is InChI=1S/C23H21Br2NO6S/c1-4-31-18-10-15(9-17(25)20(18)32-12-14-5-7-16(24)8-6-14)11-19-21(27)26(23(29)33-19)13(2)22(28)30-3/h5-11,13H,4,12H2,1-3H3/b19-11+/t13-/m0/s1.

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

methyl (2S)-2-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 599.30 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126077018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).