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

C24H20N4O5S — CID 4764937

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

ethyl 4-[[3-methyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4764937) has the molecular formula C24H20N4O5S and a molecular weight of 476.51 g/mol. Its IUPAC name is ethyl 4-[[3-methyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[3-methyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4764937
• Molecular Formula: C24H20N4O5S
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.12
• IUPAC Name: ethyl 4-[[3-methyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1ccc(/N=C2\SC(=Cc3cccn3-c3cccc([N+](=O)[O-])c3)C(=O)N2C)cc1
• InChI: InChI=1S/C24H20N4O5S/c1-3-33-23(30)16-9-11-17(12-10-16)25-24-26(2)22(29)21(34-24)15-19-8-5-13-27(19)18-6-4-7-20(14-18)28(31)32/h4-15H,3H2,1-2H3/b21-15?,25-24-
• InChIKey: NQVPVCRGMZQIRV-VJBXAFSOSA-N
• XLogP: 4.80
• TPSA: 107.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[3-methyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 4-[[3-methyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4764937) is ethyl 4-[[3-methyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[3-methyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\SC(=Cc3cccn3-c3cccc([N+](=O)[O-])c3)C(=O)N2C)cc1.

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

The InChIKey is NQVPVCRGMZQIRV-VJBXAFSOSA-N. The full InChI is InChI=1S/C24H20N4O5S/c1-3-33-23(30)16-9-11-17(12-10-16)25-24-26(2)22(29)21(34-24)15-19-8-5-13-27(19)18-6-4-7-20(14-18)28(31)32/h4-15H,3H2,1-2H3/b21-15?,25-24-.

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

ethyl 4-[[3-methyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 476.51 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3-methyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4764937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).