2-cyano-2-[3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

C18H19F3N6O2S — CID 71210765

About 2-cyano-2-[3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

2-cyano-2-[3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 71210765) has the molecular formula C18H19F3N6O2S and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-cyano-2-[3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-cyano-2-[3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 71210765
• Molecular Formula: C18H19F3N6O2S
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.12
• IUPAC Name: 2-cyano-2-[3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: CCNc1cc(NC=c2sc(=C(C#N)C(=O)NCC(F)(F)F)n(CC)c2=O)ccn1
• InChI: InChI=1S/C18H19F3N6O2S/c1-3-23-14-7-11(5-6-24-14)25-9-13-16(29)27(4-2)17(30-13)12(8-22)15(28)26-10-18(19,20)21/h5-7,9H,3-4,10H2,1-2H3,(H,26,28)(H2,23,24,25)
• InChIKey: IBNWASGSDLRELL-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 111.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-cyano-2-[3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (CID 71210765) is 2-cyano-2-[3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for 2-cyano-2-[3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-cyano-2-[3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is CCNc1cc(NC=c2sc(=C(C#N)C(=O)NCC(F)(F)F)n(CC)c2=O)ccn1.

What is the InChIKey of 2-cyano-2-[3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is IBNWASGSDLRELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O2S/c1-3-23-14-7-11(5-6-24-14)25-9-13-16(29)27(4-2)17(30-13)12(8-22)15(28)26-10-18(19,20)21/h5-7,9H,3-4,10H2,1-2H3,(H,26,28)(H2,23,24,25).

What are the key properties of 2-cyano-2-[3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?

2-cyano-2-[3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 440.45 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-2-[3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 71210765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).