2-cyano-2-[3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

C23H27F3N6O4S — CID 70918490

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

2-cyano-2-[3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 70918490) has the molecular formula C23H27F3N6O4S and a molecular weight of 540.57 g/mol. Its IUPAC name is 2-cyano-2-[3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-cyano-2-[3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 70918490
• Molecular Formula: C23H27F3N6O4S
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.18
• IUPAC Name: 2-cyano-2-[3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: CCn1c(=C(C#N)C(=O)NCC(F)(F)F)sc(=CNc2cccc(NC(=O)CN(C)CCOC)c2)c1=O
• InChI: InChI=1S/C23H27F3N6O4S/c1-4-32-21(35)18(37-22(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(2)8-9-36-3/h5-7,10,12,28H,4,8-9,13-14H2,1-3H3,(H,29,34)(H,30,33)
• InChIKey: RSNDOAKKULCHNB-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 128.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-cyano-2-[3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (CID 70918490) is 2-cyano-2-[3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]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-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-cyano-2-[3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is CCn1c(=C(C#N)C(=O)NCC(F)(F)F)sc(=CNc2cccc(NC(=O)CN(C)CCOC)c2)c1=O.

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

The InChIKey is RSNDOAKKULCHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O4S/c1-4-32-21(35)18(37-22(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(2)8-9-36-3/h5-7,10,12,28H,4,8-9,13-14H2,1-3H3,(H,29,34)(H,30,33).

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

2-cyano-2-[3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 540.57 g/mol, XLogP of 0.65, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-2-[3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 70918490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).