(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[(2-pyrrolidin-1-ylacetyl)amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

C23H25F3N6O3S — CID 58796538

About (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[(2-pyrrolidin-1-ylacetyl)amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[(2-pyrrolidin-1-ylacetyl)amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 58796538) has the molecular formula C23H25F3N6O3S and a molecular weight of 522.55 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[(2-pyrrolidin-1-ylacetyl)amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[(2-pyrrolidin-1-ylacetyl)amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 58796538
• Molecular Formula: C23H25F3N6O3S
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.17
• IUPAC Name: (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[(2-pyrrolidin-1-ylacetyl)amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: CCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN3CCCC3)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C23H25F3N6O3S/c1-2-32-21(35)18(36-22(32)17(11-27)20(34)29-14-23(24,25)26)12-28-15-6-5-7-16(10-15)30-19(33)13-31-8-3-4-9-31/h5-7,10,12,28H,2-4,8-9,13-14H2,1H3,(H,29,34)(H,30,33)/b18-12+,22-17-
• InChIKey: HGHYCJPXSRNATK-JPTVTEEHSA-N
• XLogP: 1.17
• TPSA: 119.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[(2-pyrrolidin-1-ylacetyl)amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (CID 58796538) is (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[(2-pyrrolidin-1-ylacetyl)amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.

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

The canonical SMILES for (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[(2-pyrrolidin-1-ylacetyl)amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is CCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN3CCCC3)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F.

What is the InChIKey of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[(2-pyrrolidin-1-ylacetyl)amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is HGHYCJPXSRNATK-JPTVTEEHSA-N. The full InChI is InChI=1S/C23H25F3N6O3S/c1-2-32-21(35)18(36-22(32)17(11-27)20(34)29-14-23(24,25)26)12-28-15-6-5-7-16(10-15)30-19(33)13-31-8-3-4-9-31/h5-7,10,12,28H,2-4,8-9,13-14H2,1H3,(H,29,34)(H,30,33)/b18-12+,22-17-.

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

(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[(2-pyrrolidin-1-ylacetyl)amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 522.55 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[(2-pyrrolidin-1-ylacetyl)amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 58796538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).