ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate

C28H22FN3O4S — CID 3695446

About ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate

ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate (PubChem CID 3695446) has the molecular formula C28H22FN3O4S and a molecular weight of 515.57 g/mol. Its IUPAC name is ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate
• PubChem CID: 3695446
• Molecular Formula: C28H22FN3O4S
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.13
• IUPAC Name: ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate
• SMILES: CCOC(=O)c1ccc(CC2SC(=C(C#N)C(=O)Nc3ccc(F)cc3)N(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C28H22FN3O4S/c1-2-36-28(35)19-10-8-18(9-11-19)16-24-26(34)32(22-6-4-3-5-7-22)27(37-24)23(17-30)25(33)31-21-14-12-20(29)13-15-21/h3-15,24H,2,16H2,1H3,(H,31,33)
• InChIKey: UDDHMWCONQOTFZ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 99.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate?

The IUPAC name of ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate (CID 3695446) is ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate.

What is the SMILES notation for ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate?

The canonical SMILES for ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate is CCOC(=O)c1ccc(CC2SC(=C(C#N)C(=O)Nc3ccc(F)cc3)N(c3ccccc3)C2=O)cc1.

What is the InChIKey of ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate?

The InChIKey is UDDHMWCONQOTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O4S/c1-2-36-28(35)19-10-8-18(9-11-19)16-24-26(34)32(22-6-4-3-5-7-22)27(37-24)23(17-30)25(33)31-21-14-12-20(29)13-15-21/h3-15,24H,2,16H2,1H3,(H,31,33).

What are the key properties of ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate?

ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate has a molecular weight of 515.57 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate is sourced from PubChem (CID 3695446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).