ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[methyl(propyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate

C25H37N5O4S — CID 58796413

About ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[methyl(propyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate

ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[methyl(propyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate (PubChem CID 58796413) has the molecular formula C25H37N5O4S and a molecular weight of 503.67 g/mol. Its IUPAC name is ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[methyl(propyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[methyl(propyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate
• PubChem CID: 58796413
• Molecular Formula: C25H37N5O4S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.26
• IUPAC Name: ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[methyl(propyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate
• SMILES: CCCN(C)CC(=O)Nc1cccc(NCCC2SC(CC(C#N)C(=O)OCC)N(CC)C2=O)c1
• InChI: InChI=1S/C25H37N5O4S/c1-5-13-29(4)17-22(31)28-20-10-8-9-19(15-20)27-12-11-21-24(32)30(6-2)23(35-21)14-18(16-26)25(33)34-7-3/h8-10,15,18,21,23,27H,5-7,11-14,17H2,1-4H3,(H,28,31)
• InChIKey: BGRXHPDXNUUZGY-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 114.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[methyl(propyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate?

The IUPAC name of ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[methyl(propyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate (CID 58796413) is ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[methyl(propyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate.

What is the SMILES notation for ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[methyl(propyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate?

The canonical SMILES for ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[methyl(propyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate is CCCN(C)CC(=O)Nc1cccc(NCCC2SC(CC(C#N)C(=O)OCC)N(CC)C2=O)c1.

What is the InChIKey of ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[methyl(propyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate?

The InChIKey is BGRXHPDXNUUZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O4S/c1-5-13-29(4)17-22(31)28-20-10-8-9-19(15-20)27-12-11-21-24(32)30(6-2)23(35-21)14-18(16-26)25(33)34-7-3/h8-10,15,18,21,23,27H,5-7,11-14,17H2,1-4H3,(H,28,31).

What are the key properties of ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[methyl(propyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate?

ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[methyl(propyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate has a molecular weight of 503.67 g/mol, XLogP of 3.15, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[methyl(propyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate is sourced from PubChem (CID 58796413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).