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

C22H19Cl2NO5S — CID 126024474

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

ethyl (2S)-2-[(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126024474) has the molecular formula C22H19Cl2NO5S and a molecular weight of 480.37 g/mol. Its IUPAC name is ethyl (2S)-2-[(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126024474
• Molecular Formula: C22H19Cl2NO5S
• Molecular Weight: 480.37 g/mol
• Exact Mass: 479.04
• IUPAC Name: ethyl (2S)-2-[(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• SMILES: CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1=O
• InChI: InChI=1S/C22H19Cl2NO5S/c1-3-29-21(27)13(2)25-20(26)19(31-22(25)28)11-14-4-7-16(8-5-14)30-12-15-6-9-17(23)18(24)10-15/h4-11,13H,3,12H2,1-2H3/b19-11+/t13-/m0/s1
• InChIKey: GIAXEXUTCUDSAB-MDBUFAAASA-N
• XLogP: 5.56
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.37
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of ethyl (2S)-2-[(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126024474) is ethyl (2S)-2-[(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

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

The canonical SMILES for ethyl (2S)-2-[(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1=O.

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

The InChIKey is GIAXEXUTCUDSAB-MDBUFAAASA-N. The full InChI is InChI=1S/C22H19Cl2NO5S/c1-3-29-21(27)13(2)25-20(26)19(31-22(25)28)11-14-4-7-16(8-5-14)30-12-15-6-9-17(23)18(24)10-15/h4-11,13H,3,12H2,1-2H3/b19-11+/t13-/m0/s1.

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

ethyl (2S)-2-[(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 480.37 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126024474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).