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

C25H37N5O5S — CID 58796561

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

ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate (PubChem CID 58796561) has the molecular formula C25H37N5O5S and a molecular weight of 519.67 g/mol. Its IUPAC name is ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate
• PubChem CID: 58796561
• Molecular Formula: C25H37N5O5S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.25
• IUPAC Name: ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate
• SMILES: CCOC(=O)C(C#N)CC1SC(CCNc2cccc(NC(=O)CN(C)CCOC)c2)C(=O)N1CC
• InChI: InChI=1S/C25H37N5O5S/c1-5-30-23(14-18(16-26)25(33)35-6-2)36-21(24(30)32)10-11-27-19-8-7-9-20(15-19)28-22(31)17-29(3)12-13-34-4/h7-9,15,18,21,23,27H,5-6,10-14,17H2,1-4H3,(H,28,31)
• InChIKey: ZFCPUEOGAIHGLY-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 124.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate (CID 58796561) is ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate is CCOC(=O)C(C#N)CC1SC(CCNc2cccc(NC(=O)CN(C)CCOC)c2)C(=O)N1CC.

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

The InChIKey is ZFCPUEOGAIHGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O5S/c1-5-30-23(14-18(16-26)25(33)35-6-2)36-21(24(30)32)10-11-27-19-8-7-9-20(15-19)28-22(31)17-29(3)12-13-34-4/h7-9,15,18,21,23,27H,5-6,10-14,17H2,1-4H3,(H,28,31).

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

ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate has a molecular weight of 519.67 g/mol, XLogP of 2.39, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate is sourced from PubChem (CID 58796561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).