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-hydroxy-2-methylpropanamide

C21H22F3N5O4S — CID 58796341

IUPACN-[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-hydroxy-2-methylpropanamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NC(=O)C(C)(C)O)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C21H22F3N5O4S/c1-4-29-17(31)15(34-18(29)14(9-25)16(30)27-11-21(22,23)24)10-26-12-6-5-7-13(8-12)28-19(32)20(2,3)33/h5-8,10,26,33H,4,11H2,1-3H3,(H,27,30)(H,28,32)/b15-10+,18-14-
InChIKeyYUGKYBLJTWOXHZ-HXJVCGSMSA-N
MW497.50 g/mol
LogP0.84
Rot. Bonds7

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-hydroxy-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-hydroxy-2-methylpropanamide (PubChem CID 58796341) has the molecular formula C21H22F3N5O4S and a molecular weight of 497.50 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-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[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-hydroxy-2-methylpropanamide
PubChem CID58796341
Molecular FormulaC21H22F3N5O4S
Molecular Weight497.50 g/mol
Exact Mass497.13
IUPAC NameN-[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-hydroxy-2-methylpropanamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NC(=O)C(C)(C)O)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C21H22F3N5O4S/c1-4-29-17(31)15(34-18(29)14(9-25)16(30)27-11-21(22,23)24)10-26-12-6-5-7-13(8-12)28-19(32)20(2,3)33/h5-8,10,26,33H,4,11H2,1-3H3,(H,27,30)(H,28,32)/b15-10+,18-14-
InChIKeyYUGKYBLJTWOXHZ-HXJVCGSMSA-N
XLogP0.84
TPSA136.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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-hydroxy-2-methylpropanamide with MolForge

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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-hydroxy-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-hydroxy-2-methylpropanamide (CID 58796341) 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-hydroxy-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-hydroxy-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-hydroxy-2-methylpropanamide is CCn1c(=O)/c(=C\Nc2cccc(NC(=O)C(C)(C)O)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-hydroxy-2-methylpropanamide?
The InChIKey is YUGKYBLJTWOXHZ-HXJVCGSMSA-N. The full InChI is InChI=1S/C21H22F3N5O4S/c1-4-29-17(31)15(34-18(29)14(9-25)16(30)27-11-21(22,23)24)10-26-12-6-5-7-13(8-12)28-19(32)20(2,3)33/h5-8,10,26,33H,4,11H2,1-3H3,(H,27,30)(H,28,32)/b15-10+,18-14-.
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-hydroxy-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-hydroxy-2-methylpropanamide has a molecular weight of 497.50 g/mol, XLogP of 0.84, 7 rotatable bonds, 4 hydrogen bond donors, and 8 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-hydroxy-2-methylpropanamide is sourced from PubChem (CID 58796341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).