2-cyano-3-[3-ethyl-5-[2-[3-[(2-hydroxy-2-methylpropanoyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoic acid

C21H20N4O5S — CID 89100156

About 2-cyano-3-[3-ethyl-5-[2-[3-[(2-hydroxy-2-methylpropanoyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoic acid

2-cyano-3-[3-ethyl-5-[2-[3-[(2-hydroxy-2-methylpropanoyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoic acid (PubChem CID 89100156) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-cyano-3-[3-ethyl-5-[2-[3-[(2-hydroxy-2-methylpropanoyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-cyano-3-[3-ethyl-5-[2-[3-[(2-hydroxy-2-methylpropanoyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoic acid
• PubChem CID: 89100156
• Molecular Formula: C21H20N4O5S
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.12
• IUPAC Name: 2-cyano-3-[3-ethyl-5-[2-[3-[(2-hydroxy-2-methylpropanoyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoic acid
• SMILES: CCn1c(=C=C(C#N)C(=O)O)sc(=C=CNc2cccc(NC(=O)C(C)(C)O)c2)c1=O
• InChI: InChI=1S/C21H20N4O5S/c1-4-25-17(10-13(12-22)19(27)28)31-16(18(25)26)8-9-23-14-6-5-7-15(11-14)24-20(29)21(2,3)30/h5-7,9,11,23,30H,4H2,1-3H3,(H,24,29)(H,27,28)
• InChIKey: AJYFNJXFDMAABS-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 144.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 2-cyano-3-[3-ethyl-5-[2-[3-[(2-hydroxy-2-methylpropanoyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoic acid?

The IUPAC name of 2-cyano-3-[3-ethyl-5-[2-[3-[(2-hydroxy-2-methylpropanoyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoic acid (CID 89100156) is 2-cyano-3-[3-ethyl-5-[2-[3-[(2-hydroxy-2-methylpropanoyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoic acid.

What is the SMILES notation for 2-cyano-3-[3-ethyl-5-[2-[3-[(2-hydroxy-2-methylpropanoyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoic acid?

The canonical SMILES for 2-cyano-3-[3-ethyl-5-[2-[3-[(2-hydroxy-2-methylpropanoyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoic acid is CCn1c(=C=C(C#N)C(=O)O)sc(=C=CNc2cccc(NC(=O)C(C)(C)O)c2)c1=O.

What is the InChIKey of 2-cyano-3-[3-ethyl-5-[2-[3-[(2-hydroxy-2-methylpropanoyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoic acid?

The InChIKey is AJYFNJXFDMAABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-4-25-17(10-13(12-22)19(27)28)31-16(18(25)26)8-9-23-14-6-5-7-15(11-14)24-20(29)21(2,3)30/h5-7,9,11,23,30H,4H2,1-3H3,(H,24,29)(H,27,28).

What are the key properties of 2-cyano-3-[3-ethyl-5-[2-[3-[(2-hydroxy-2-methylpropanoyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoic acid?

2-cyano-3-[3-ethyl-5-[2-[3-[(2-hydroxy-2-methylpropanoyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoic acid has a molecular weight of 440.48 g/mol, XLogP of 0.56, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3-ethyl-5-[2-[3-[(2-hydroxy-2-methylpropanoyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoic acid is sourced from PubChem (CID 89100156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).