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

C27H21N3O7S — CID 18871377

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

ethyl 4-[[4-[[(5Z)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate (PubChem CID 18871377) has the molecular formula C27H21N3O7S and a molecular weight of 531.55 g/mol. Its IUPAC name is ethyl 4-[[4-[[(5Z)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[4-[[(5Z)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate
• PubChem CID: 18871377
• Molecular Formula: C27H21N3O7S
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.11
• IUPAC Name: ethyl 4-[[4-[[(5Z)-5-[(3-nitrophenyl)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\c4cccc([N+](=O)[O-])c4)C3=O)cc2)cc1
• InChI: InChI=1S/C27H21N3O7S/c1-2-37-26(33)20-10-12-21(13-11-20)28-24(31)19-8-6-17(7-9-19)16-29-25(32)23(38-27(29)34)15-18-4-3-5-22(14-18)30(35)36/h3-15H,2,16H2,1H3,(H,28,31)/b23-15-
• InChIKey: KDIMBTRGANCMOF-HAHDFKILSA-N
• XLogP: 5.26
• TPSA: 135.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	5.26
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[4-[[(5Z)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate (CID 18871377) is ethyl 4-[[4-[[(5Z)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[4-[[(5Z)-5-[(3-nitrophenyl)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\c4cccc([N+](=O)[O-])c4)C3=O)cc2)cc1.

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

The InChIKey is KDIMBTRGANCMOF-HAHDFKILSA-N. The full InChI is InChI=1S/C27H21N3O7S/c1-2-37-26(33)20-10-12-21(13-11-20)28-24(31)19-8-6-17(7-9-19)16-29-25(32)23(38-27(29)34)15-18-4-3-5-22(14-18)30(35)36/h3-15H,2,16H2,1H3,(H,28,31)/b23-15-.

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

ethyl 4-[[4-[[(5Z)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate has a molecular weight of 531.55 g/mol, XLogP of 5.26, 8 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-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 18871377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).