2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(3-pyrrolidin-1-ylpropyl)anilino]ethyl]-1,3-thiazolidin-2-yl]propanoic acid

C24H34N4O3S — CID 59203198

About 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(3-pyrrolidin-1-ylpropyl)anilino]ethyl]-1,3-thiazolidin-2-yl]propanoic acid

2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(3-pyrrolidin-1-ylpropyl)anilino]ethyl]-1,3-thiazolidin-2-yl]propanoic acid (PubChem CID 59203198) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(3-pyrrolidin-1-ylpropyl)anilino]ethyl]-1,3-thiazolidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(3-pyrrolidin-1-ylpropyl)anilino]ethyl]-1,3-thiazolidin-2-yl]propanoic acid
• PubChem CID: 59203198
• Molecular Formula: C24H34N4O3S
• Molecular Weight: 458.63 g/mol
• Exact Mass: 458.24
• IUPAC Name: 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(3-pyrrolidin-1-ylpropyl)anilino]ethyl]-1,3-thiazolidin-2-yl]propanoic acid
• SMILES: CCN1C(=O)C(CCNc2cccc(CCCN3CCCC3)c2)SC1CC(C#N)C(=O)O
• InChI: InChI=1S/C24H34N4O3S/c1-2-28-22(16-19(17-25)24(30)31)32-21(23(28)29)10-11-26-20-9-5-7-18(15-20)8-6-14-27-12-3-4-13-27/h5,7,9,15,19,21-22,26H,2-4,6,8,10-14,16H2,1H3,(H,30,31)
• InChIKey: OZIQBKVUTCCJHC-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 96.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.63
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(3-pyrrolidin-1-ylpropyl)anilino]ethyl]-1,3-thiazolidin-2-yl]propanoic acid?

The IUPAC name of 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(3-pyrrolidin-1-ylpropyl)anilino]ethyl]-1,3-thiazolidin-2-yl]propanoic acid (CID 59203198) is 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(3-pyrrolidin-1-ylpropyl)anilino]ethyl]-1,3-thiazolidin-2-yl]propanoic acid.

What is the SMILES notation for 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(3-pyrrolidin-1-ylpropyl)anilino]ethyl]-1,3-thiazolidin-2-yl]propanoic acid?

The canonical SMILES for 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(3-pyrrolidin-1-ylpropyl)anilino]ethyl]-1,3-thiazolidin-2-yl]propanoic acid is CCN1C(=O)C(CCNc2cccc(CCCN3CCCC3)c2)SC1CC(C#N)C(=O)O.

What is the InChIKey of 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(3-pyrrolidin-1-ylpropyl)anilino]ethyl]-1,3-thiazolidin-2-yl]propanoic acid?

The InChIKey is OZIQBKVUTCCJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-2-28-22(16-19(17-25)24(30)31)32-21(23(28)29)10-11-26-20-9-5-7-18(15-20)8-6-14-27-12-3-4-13-27/h5,7,9,15,19,21-22,26H,2-4,6,8,10-14,16H2,1H3,(H,30,31).

What are the key properties of 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(3-pyrrolidin-1-ylpropyl)anilino]ethyl]-1,3-thiazolidin-2-yl]propanoic acid?

2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(3-pyrrolidin-1-ylpropyl)anilino]ethyl]-1,3-thiazolidin-2-yl]propanoic acid has a molecular weight of 458.63 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(3-pyrrolidin-1-ylpropyl)anilino]ethyl]-1,3-thiazolidin-2-yl]propanoic acid is sourced from PubChem (CID 59203198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).