prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate

C23H31N5O4S — CID 58796155

About prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate

prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate (PubChem CID 58796155) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate.

Molecular Properties

• Compound Name: prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate
• PubChem CID: 58796155
• Molecular Formula: C23H31N5O4S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.21
• IUPAC Name: prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate
• SMILES: C=CCOC(=O)C(C#N)CC1SC(CCNc2ccnc(N3CCOCC3)c2)C(=O)N1CC
• InChI: InChI=1S/C23H31N5O4S/c1-3-11-32-23(30)17(16-24)14-21-28(4-2)22(29)19(33-21)6-8-25-18-5-7-26-20(15-18)27-9-12-31-13-10-27/h3,5,7,15,17,19,21H,1,4,6,8-14H2,2H3,(H,25,26)
• InChIKey: RWUONNMRRWWWIH-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 107.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate?

The IUPAC name of prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate (CID 58796155) is prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate.

What is the SMILES notation for prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate?

The canonical SMILES for prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate is C=CCOC(=O)C(C#N)CC1SC(CCNc2ccnc(N3CCOCC3)c2)C(=O)N1CC.

What is the InChIKey of prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate?

The InChIKey is RWUONNMRRWWWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-3-11-32-23(30)17(16-24)14-21-28(4-2)22(29)19(33-21)6-8-25-18-5-7-26-20(15-18)27-9-12-31-13-10-27/h3,5,7,15,17,19,21H,1,4,6,8-14H2,2H3,(H,25,26).

What are the key properties of prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate?

prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate has a molecular weight of 473.60 g/mol, XLogP of 2.27, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanoate is sourced from PubChem (CID 58796155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).