2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C22H25F3N4O2S — CID 136912535

IUPAC2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/N=C1\NC(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S1)C2
InChIInChI=1S/C22H25F3N4O2S/c1-20(2)12-7-8-21(20,3)16(10-12)28-29-19-27-18(31)15(32-19)11-17(30)26-14-6-4-5-13(9-14)22(23,24)25/h4-6,9,12,15H,7-8,10-11H2,1-3H3,(H,26,30)(H,27,29,31)/b28-16+/t12-,15+,21-/m1/s1
InChIKeyXXWMHCISGMYXJS-BKFWXSDTSA-N
MW466.53 g/mol
LogP4.82
Rot. Bonds4

About 2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 136912535) has the molecular formula C22H25F3N4O2S and a molecular weight of 466.53 g/mol. Its IUPAC name is 2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID136912535
Molecular FormulaC22H25F3N4O2S
Molecular Weight466.53 g/mol
Exact Mass466.17
IUPAC Name2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/N=C1\NC(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S1)C2
InChIInChI=1S/C22H25F3N4O2S/c1-20(2)12-7-8-21(20,3)16(10-12)28-29-19-27-18(31)15(32-19)11-17(30)26-14-6-4-5-13(9-14)22(23,24)25/h4-6,9,12,15H,7-8,10-11H2,1-3H3,(H,26,30)(H,27,29,31)/b28-16+/t12-,15+,21-/m1/s1
InChIKeyXXWMHCISGMYXJS-BKFWXSDTSA-N
XLogP4.82
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 136910586
N-(4-bromophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135938171
2-[(2E,5R)-2-(cyclooctylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135589758
2-[(2E,5S)-4-oxo-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135924867
2-[(2E)-4-oxo-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135881394
2-[(5S)-4-oxo-2-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 137206966
2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1300512
2-[(2Z)-2-[(E)-(4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135488409
(2E)-5-[2-(4-bromophenyl)-2-oxoethyl]-2-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135706922
2-[(2E)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135588596
2-[(5S)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135956752
2-[(2Z,5S)-4-oxo-2-[(Z)-[3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135920563

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 136912535) is 2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is CC1(C)[C@@H]2CC[C@]1(C)/C(=N/N=C1\NC(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S1)C2.
What is the InChIKey of 2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XXWMHCISGMYXJS-BKFWXSDTSA-N. The full InChI is InChI=1S/C22H25F3N4O2S/c1-20(2)12-7-8-21(20,3)16(10-12)28-29-19-27-18(31)15(32-19)11-17(30)26-14-6-4-5-13(9-14)22(23,24)25/h4-6,9,12,15H,7-8,10-11H2,1-3H3,(H,26,30)(H,27,29,31)/b28-16+/t12-,15+,21-/m1/s1.
What are the key properties of 2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 466.53 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5S)-4-oxo-2-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 136912535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).