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

C24H23Cl2NO6S — CID 126017824

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

ethyl (2S)-2-[(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126017824) has the molecular formula C24H23Cl2NO6S and a molecular weight of 524.42 g/mol. Its IUPAC name is ethyl (2S)-2-[(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126017824
• Molecular Formula: C24H23Cl2NO6S
• Molecular Weight: 524.42 g/mol
• Exact Mass: 523.06
• IUPAC Name: ethyl (2S)-2-[(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• SMILES: CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OCC)c2)C1=O
• InChI: InChI=1S/C24H23Cl2NO6S/c1-4-31-19-11-16(10-18(26)21(19)33-13-15-6-8-17(25)9-7-15)12-20-22(28)27(24(30)34-20)14(3)23(29)32-5-2/h6-12,14H,4-5,13H2,1-3H3/b20-12+/t14-/m0/s1
• InChIKey: NAJLAKQECMRPTH-PVGUKEHMSA-N
• XLogP: 5.96
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	5.96
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 ethyl (2S)-2-[(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of ethyl (2S)-2-[(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126017824) is ethyl (2S)-2-[(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

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

The canonical SMILES for ethyl (2S)-2-[(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OCC)c2)C1=O.

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

The InChIKey is NAJLAKQECMRPTH-PVGUKEHMSA-N. The full InChI is InChI=1S/C24H23Cl2NO6S/c1-4-31-19-11-16(10-18(26)21(19)33-13-15-6-8-17(25)9-7-15)12-20-22(28)27(24(30)34-20)14(3)23(29)32-5-2/h6-12,14H,4-5,13H2,1-3H3/b20-12+/t14-/m0/s1.

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

ethyl (2S)-2-[(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 524.42 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126017824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).