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

C24H27F3N6O4S — CID 58795872

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

(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-(2-morpholin-4-ylacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 58795872) has the molecular formula C24H27F3N6O4S and a molecular weight of 552.58 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-(2-morpholin-4-ylacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-(2-morpholin-4-ylacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 58795872
• Molecular Formula: C24H27F3N6O4S
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.18
• IUPAC Name: (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-(2-morpholin-4-ylacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: CCn1c(=O)/c(=C\Nc2cccc(N(C)C(=O)CN3CCOCC3)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C24H27F3N6O4S/c1-3-33-22(36)19(38-23(33)18(12-28)21(35)30-15-24(25,26)27)13-29-16-5-4-6-17(11-16)31(2)20(34)14-32-7-9-37-10-8-32/h4-6,11,13,29H,3,7-10,14-15H2,1-2H3,(H,30,35)/b19-13+,23-18-
• InChIKey: UNEMOQKAYKAEMU-MKCGWUKHSA-N
• XLogP: 0.43
• TPSA: 119.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-(2-morpholin-4-ylacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (CID 58795872) is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-(2-morpholin-4-ylacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.

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

The canonical SMILES for (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-(2-morpholin-4-ylacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is CCn1c(=O)/c(=C\Nc2cccc(N(C)C(=O)CN3CCOCC3)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F.

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

The InChIKey is UNEMOQKAYKAEMU-MKCGWUKHSA-N. The full InChI is InChI=1S/C24H27F3N6O4S/c1-3-33-22(36)19(38-23(33)18(12-28)21(35)30-15-24(25,26)27)13-29-16-5-4-6-17(11-16)31(2)20(34)14-32-7-9-37-10-8-32/h4-6,11,13,29H,3,7-10,14-15H2,1-2H3,(H,30,35)/b19-13+,23-18-.

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

(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-(2-morpholin-4-ylacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 552.58 g/mol, XLogP of 0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[methyl-(2-morpholin-4-ylacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 58795872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).