ethyl 4-[[4-[[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate

C30H28N2O7S — CID 18871431

About ethyl 4-[[4-[[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate

ethyl 4-[[4-[[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate (PubChem CID 18871431) has the molecular formula C30H28N2O7S and a molecular weight of 560.63 g/mol. Its IUPAC name is ethyl 4-[[4-[[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[4-[[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate
• PubChem CID: 18871431
• Molecular Formula: C30H28N2O7S
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.16
• IUPAC Name: ethyl 4-[[4-[[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)c2ccc(CN3C(=O)S/C(=C\c4ccc(OCC)c(OC)c4)C3=O)cc2)cc1
• InChI: InChI=1S/C30H28N2O7S/c1-4-38-24-15-8-20(16-25(24)37-3)17-26-28(34)32(30(36)40-26)18-19-6-9-21(10-7-19)27(33)31-23-13-11-22(12-14-23)29(35)39-5-2/h6-17H,4-5,18H2,1-3H3,(H,31,33)/b26-17-
• InChIKey: LZBXIDGUGMOXHB-ONUIUJJFSA-N
• XLogP: 5.76
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	5.76
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 4-[[4-[[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate?

The IUPAC name of ethyl 4-[[4-[[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate (CID 18871431) is ethyl 4-[[4-[[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[4-[[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[4-[[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(CN3C(=O)S/C(=C\c4ccc(OCC)c(OC)c4)C3=O)cc2)cc1.

What is the InChIKey of ethyl 4-[[4-[[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate?

The InChIKey is LZBXIDGUGMOXHB-ONUIUJJFSA-N. The full InChI is InChI=1S/C30H28N2O7S/c1-4-38-24-15-8-20(16-25(24)37-3)17-26-28(34)32(30(36)40-26)18-19-6-9-21(10-7-19)27(33)31-23-13-11-22(12-14-23)29(35)39-5-2/h6-17H,4-5,18H2,1-3H3,(H,31,33)/b26-17-.

What are the key properties of ethyl 4-[[4-[[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate?

ethyl 4-[[4-[[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate has a molecular weight of 560.63 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-[[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 18871431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).