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

C30H39N5O4S — CID 58796152

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

ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[methyl(2-phenylethyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate (PubChem CID 58796152) has the molecular formula C30H39N5O4S and a molecular weight of 565.74 g/mol. Its IUPAC name is ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[methyl(2-phenylethyl)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(2-phenylethyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate
• PubChem CID: 58796152
• Molecular Formula: C30H39N5O4S
• Molecular Weight: 565.74 g/mol
• Exact Mass: 565.27
• IUPAC Name: ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[methyl(2-phenylethyl)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)CCc3ccccc3)c2)C(=O)N1CC
• InChI: InChI=1S/C30H39N5O4S/c1-4-35-28(18-23(20-31)30(38)39-5-2)40-26(29(35)37)14-16-32-24-12-9-13-25(19-24)33-27(36)21-34(3)17-15-22-10-7-6-8-11-22/h6-13,19,23,26,28,32H,4-5,14-18,21H2,1-3H3,(H,33,36)
• InChIKey: KRGFMKISVOXFAZ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 114.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	3.98
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(2-phenylethyl)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(2-phenylethyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate (CID 58796152) is ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[methyl(2-phenylethyl)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(2-phenylethyl)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(2-phenylethyl)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)CCc3ccccc3)c2)C(=O)N1CC.

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

The InChIKey is KRGFMKISVOXFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4S/c1-4-35-28(18-23(20-31)30(38)39-5-2)40-26(29(35)37)14-16-32-24-12-9-13-25(19-24)33-27(36)21-34(3)17-15-22-10-7-6-8-11-22/h6-13,19,23,26,28,32H,4-5,14-18,21H2,1-3H3,(H,33,36).

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

ethyl 2-cyano-3-[3-ethyl-5-[2-[3-[[2-[methyl(2-phenylethyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate has a molecular weight of 565.74 g/mol, XLogP of 3.98, 15 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(2-phenylethyl)amino]acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate is sourced from PubChem (CID 58796152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).