ethyl 2-[(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C24H21ClN2O4S — CID 2266867

About ethyl 2-[(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 2266867) has the molecular formula C24H21ClN2O4S and a molecular weight of 468.96 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 2266867
• Molecular Formula: C24H21ClN2O4S
• Molecular Weight: 468.96 g/mol
• Exact Mass: 468.09
• IUPAC Name: ethyl 2-[(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCOC(=O)CN1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3Cl)c3ccccc23)C1=O
• InChI: InChI=1S/C24H21ClN2O4S/c1-3-31-22(28)14-27-23(29)21(32-24(27)30)12-18-15(2)26(20-11-7-5-9-17(18)20)13-16-8-4-6-10-19(16)25/h4-12H,3,13-14H2,1-2H3/b21-12+
• InChIKey: XMFXNQKUXQTKPT-CIAFOILYSA-N
• XLogP: 5.25
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.96
LogP ≤ 5	5.25
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 2-[(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of ethyl 2-[(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 2266867) is ethyl 2-[(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for ethyl 2-[(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3Cl)c3ccccc23)C1=O.

What is the InChIKey of ethyl 2-[(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is XMFXNQKUXQTKPT-CIAFOILYSA-N. The full InChI is InChI=1S/C24H21ClN2O4S/c1-3-31-22(28)14-27-23(29)21(32-24(27)30)12-18-15(2)26(20-11-7-5-9-17(18)20)13-16-8-4-6-10-19(16)25/h4-12H,3,13-14H2,1-2H3/b21-12+.

What are the key properties of ethyl 2-[(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

ethyl 2-[(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 468.96 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2266867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).