ethyl 4-[[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C21H19N3O7S — CID 4772055

About ethyl 4-[[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 4-[[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4772055) has the molecular formula C21H19N3O7S and a molecular weight of 457.46 g/mol. Its IUPAC name is ethyl 4-[[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4772055
• Molecular Formula: C21H19N3O7S
• Molecular Weight: 457.46 g/mol
• Exact Mass: 457.09
• IUPAC Name: ethyl 4-[[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1ccc(/N=C2\SC(=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)C(=O)N2C)cc1
• InChI: InChI=1S/C21H19N3O7S/c1-4-31-20(27)13-5-7-14(8-6-13)22-21-23(2)19(26)17(32-21)11-12-9-15(24(28)29)18(25)16(10-12)30-3/h5-11,25H,4H2,1-3H3/b17-11?,22-21-
• InChIKey: ZGPNCMADLQIJJD-NAQCKGPDSA-N
• XLogP: 3.72
• TPSA: 131.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.46
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 4-[[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4772055) is ethyl 4-[[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for ethyl 4-[[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for ethyl 4-[[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\SC(=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)C(=O)N2C)cc1.

What is the InChIKey of ethyl 4-[[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is ZGPNCMADLQIJJD-NAQCKGPDSA-N. The full InChI is InChI=1S/C21H19N3O7S/c1-4-31-20(27)13-5-7-14(8-6-13)22-21-23(2)19(26)17(32-21)11-12-9-15(24(28)29)18(25)16(10-12)30-3/h5-11,25H,4H2,1-3H3/b17-11?,22-21-.

What are the key properties of ethyl 4-[[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

ethyl 4-[[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 457.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4772055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).