2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]-N-prop-2-ynylpropanamide

C22H24F3N5O3S — CID 59202945

About 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]-N-prop-2-ynylpropanamide

2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]-N-prop-2-ynylpropanamide (PubChem CID 59202945) has the molecular formula C22H24F3N5O3S and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]-N-prop-2-ynylpropanamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]-N-prop-2-ynylpropanamide
• PubChem CID: 59202945
• Molecular Formula: C22H24F3N5O3S
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.16
• IUPAC Name: 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]-N-prop-2-ynylpropanamide
• SMILES: C#CCNC(=O)C(C#N)CC1SC(CCNc2cccc(NC(=O)C(F)(F)F)c2)C(=O)N1CC
• InChI: InChI=1S/C22H24F3N5O3S/c1-3-9-28-19(31)14(13-26)11-18-30(4-2)20(32)17(34-18)8-10-27-15-6-5-7-16(12-15)29-21(33)22(23,24)25/h1,5-7,12,14,17-18,27H,4,8-11H2,2H3,(H,28,31)(H,29,33)
• InChIKey: BXSGKQOKVLRIPM-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 114.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]-N-prop-2-ynylpropanamide?

The IUPAC name of 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]-N-prop-2-ynylpropanamide (CID 59202945) is 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]-N-prop-2-ynylpropanamide.

What is the SMILES notation for 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]-N-prop-2-ynylpropanamide?

The canonical SMILES for 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C#N)CC1SC(CCNc2cccc(NC(=O)C(F)(F)F)c2)C(=O)N1CC.

What is the InChIKey of 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]-N-prop-2-ynylpropanamide?

The InChIKey is BXSGKQOKVLRIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3S/c1-3-9-28-19(31)14(13-26)11-18-30(4-2)20(32)17(34-18)8-10-27-15-6-5-7-16(12-15)29-21(33)22(23,24)25/h1,5-7,12,14,17-18,27H,4,8-11H2,2H3,(H,28,31)(H,29,33).

What are the key properties of 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]-N-prop-2-ynylpropanamide?

2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]-N-prop-2-ynylpropanamide has a molecular weight of 495.53 g/mol, XLogP of 2.56, 10 rotatable bonds, 3 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-[(2,2,2-trifluoroacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 59202945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).