ethyl 4-[[2-cyano-2-[4-oxo-3-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetyl]amino]benzoate

C29H22F3N3O4S — CID 4871592

About ethyl 4-[[2-cyano-2-[4-oxo-3-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetyl]amino]benzoate

ethyl 4-[[2-cyano-2-[4-oxo-3-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetyl]amino]benzoate (PubChem CID 4871592) has the molecular formula C29H22F3N3O4S and a molecular weight of 565.57 g/mol. Its IUPAC name is ethyl 4-[[2-cyano-2-[4-oxo-3-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-cyano-2-[4-oxo-3-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetyl]amino]benzoate
• PubChem CID: 4871592
• Molecular Formula: C29H22F3N3O4S
• Molecular Weight: 565.57 g/mol
• Exact Mass: 565.13
• IUPAC Name: ethyl 4-[[2-cyano-2-[4-oxo-3-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C(C#N)=C2SC(Cc3cccc(C(F)(F)F)c3)C(=O)N2c2ccccc2)cc1
• InChI: InChI=1S/C29H22F3N3O4S/c1-2-39-28(38)19-11-13-21(14-12-19)34-25(36)23(17-33)27-35(22-9-4-3-5-10-22)26(37)24(40-27)16-18-7-6-8-20(15-18)29(30,31)32/h3-15,24H,2,16H2,1H3,(H,34,36)
• InChIKey: OAUFOFXWQHPNLU-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 99.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	5.95
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-cyano-2-[4-oxo-3-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-cyano-2-[4-oxo-3-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetyl]amino]benzoate (CID 4871592) is ethyl 4-[[2-cyano-2-[4-oxo-3-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-cyano-2-[4-oxo-3-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-cyano-2-[4-oxo-3-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C#N)=C2SC(Cc3cccc(C(F)(F)F)c3)C(=O)N2c2ccccc2)cc1.

What is the InChIKey of ethyl 4-[[2-cyano-2-[4-oxo-3-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetyl]amino]benzoate?

The InChIKey is OAUFOFXWQHPNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N3O4S/c1-2-39-28(38)19-11-13-21(14-12-19)34-25(36)23(17-33)27-35(22-9-4-3-5-10-22)26(37)24(40-27)16-18-7-6-8-20(15-18)29(30,31)32/h3-15,24H,2,16H2,1H3,(H,34,36).

What are the key properties of ethyl 4-[[2-cyano-2-[4-oxo-3-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetyl]amino]benzoate?

ethyl 4-[[2-cyano-2-[4-oxo-3-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetyl]amino]benzoate has a molecular weight of 565.57 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-cyano-2-[4-oxo-3-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]acetyl]amino]benzoate is sourced from PubChem (CID 4871592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).