N-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-2-methylpropanamide

C21H22F3N5O3S — CID 58795928

About N-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-2-methylpropanamide

N-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-2-methylpropanamide (PubChem CID 58795928) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-2-methylpropanamide
• PubChem CID: 58795928
• Molecular Formula: C21H22F3N5O3S
• Molecular Weight: 481.50 g/mol
• Exact Mass: 481.14
• IUPAC Name: N-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-2-methylpropanamide
• SMILES: CCn1c(=O)/c(=C\Nc2cccc(NC(=O)C(C)C)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C21H22F3N5O3S/c1-4-29-19(32)16(33-20(29)15(9-25)18(31)27-11-21(22,23)24)10-26-13-6-5-7-14(8-13)28-17(30)12(2)3/h5-8,10,12,26H,4,11H2,1-3H3,(H,27,31)(H,28,30)/b16-10+,20-15-
• InChIKey: UTKPLJCUMFUWMD-WDDFUJBJSA-N
• XLogP: 1.73
• TPSA: 116.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.50
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-2-methylpropanamide?

The IUPAC name of N-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-2-methylpropanamide (CID 58795928) is N-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-2-methylpropanamide is CCn1c(=O)/c(=C\Nc2cccc(NC(=O)C(C)C)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F.

What is the InChIKey of N-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-2-methylpropanamide?

The InChIKey is UTKPLJCUMFUWMD-WDDFUJBJSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-4-29-19(32)16(33-20(29)15(9-25)18(31)27-11-21(22,23)24)10-26-13-6-5-7-14(8-13)28-17(30)12(2)3/h5-8,10,12,26H,4,11H2,1-3H3,(H,27,31)(H,28,30)/b16-10+,20-15-.

What are the key properties of N-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-2-methylpropanamide?

N-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-2-methylpropanamide has a molecular weight of 481.50 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 58795928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).