ethyl 2-chloro-5-[[2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C23H21ClN2O7S — CID 126174454

About ethyl 2-chloro-5-[[2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

ethyl 2-chloro-5-[[2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126174454) has the molecular formula C23H21ClN2O7S and a molecular weight of 504.95 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-chloro-5-[[2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126174454
• Molecular Formula: C23H21ClN2O7S
• Molecular Weight: 504.95 g/mol
• Exact Mass: 504.08
• IUPAC Name: ethyl 2-chloro-5-[[2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OC)c3OC)C2=O)ccc1Cl
• InChI: InChI=1S/C23H21ClN2O7S/c1-4-33-22(29)15-11-14(8-9-16(15)24)25-19(27)12-26-21(28)18(34-23(26)30)10-13-6-5-7-17(31-2)20(13)32-3/h5-11H,4,12H2,1-3H3,(H,25,27)/b18-10+
• InChIKey: LFPFSPCYEVLJDS-VCHYOVAHSA-N
• XLogP: 4.21
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.95
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-chloro-5-[[2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 2-chloro-5-[[2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126174454) is ethyl 2-chloro-5-[[2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 2-chloro-5-[[2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 2-chloro-5-[[2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OC)c3OC)C2=O)ccc1Cl.

What is the InChIKey of ethyl 2-chloro-5-[[2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is LFPFSPCYEVLJDS-VCHYOVAHSA-N. The full InChI is InChI=1S/C23H21ClN2O7S/c1-4-33-22(29)15-11-14(8-9-16(15)24)25-19(27)12-26-21(28)18(34-23(26)30)10-13-6-5-7-17(31-2)20(13)32-3/h5-11H,4,12H2,1-3H3,(H,25,27)/b18-10+.

What are the key properties of ethyl 2-chloro-5-[[2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

ethyl 2-chloro-5-[[2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 504.95 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloro-5-[[2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126174454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).