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

C22H23ClN2O4S — CID 126027544

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

ethyl (2S)-2-[(5E)-5-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126027544) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is ethyl (2S)-2-[(5E)-5-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[(5E)-5-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126027544
• Molecular Formula: C22H23ClN2O4S
• Molecular Weight: 446.96 g/mol
• Exact Mass: 446.11
• IUPAC Name: ethyl (2S)-2-[(5E)-5-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• SMILES: CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3cccc(Cl)c3C)c2C)C1=O
• InChI: InChI=1S/C22H23ClN2O4S/c1-6-29-21(27)15(5)25-20(26)19(30-22(25)28)11-16-10-12(2)24(14(16)4)18-9-7-8-17(23)13(18)3/h7-11,15H,6H2,1-5H3/b19-11+/t15-/m0/s1
• InChIKey: WGRHUVPRPNWJSO-BKQORJHRSA-N
• XLogP: 5.04
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.96
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of ethyl (2S)-2-[(5E)-5-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126027544) is ethyl (2S)-2-[(5E)-5-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

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

The canonical SMILES for ethyl (2S)-2-[(5E)-5-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3cccc(Cl)c3C)c2C)C1=O.

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

The InChIKey is WGRHUVPRPNWJSO-BKQORJHRSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-6-29-21(27)15(5)25-20(26)19(30-22(25)28)11-16-10-12(2)24(14(16)4)18-9-7-8-17(23)13(18)3/h7-11,15H,6H2,1-5H3/b19-11+/t15-/m0/s1.

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

ethyl (2S)-2-[(5E)-5-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 446.96 g/mol, XLogP of 5.04, 5 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-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126027544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).