methyl 4-[5-methyl-4-oxo-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-5-yl]benzoate

C21H19F3N2O3S — CID 135989744

IUPACmethyl 4-[5-methyl-4-oxo-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2(C)S/C(=N\[C@@H](C)c3ccccc3C(F)(F)F)NC2=O)cc1
InChIInChI=1S/C21H19F3N2O3S/c1-12(15-6-4-5-7-16(15)21(22,23)24)25-19-26-18(28)20(2,30-19)14-10-8-13(9-11-14)17(27)29-3/h4-12H,1-3H3,(H,25,26,28)/t12-,20?/m0/s1
InChIKeyWDOUVKZPQMBYKC-SVZXGPMESA-N
MW436.46 g/mol
LogP4.69
Rot. Bonds4

About methyl 4-[5-methyl-4-oxo-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-5-yl]benzoate

methyl 4-[5-methyl-4-oxo-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-5-yl]benzoate (PubChem CID 135989744) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is methyl 4-[5-methyl-4-oxo-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-methyl-4-oxo-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-5-yl]benzoate
PubChem CID135989744
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Namemethyl 4-[5-methyl-4-oxo-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2(C)S/C(=N\[C@@H](C)c3ccccc3C(F)(F)F)NC2=O)cc1
InChIInChI=1S/C21H19F3N2O3S/c1-12(15-6-4-5-7-16(15)21(22,23)24)25-19-26-18(28)20(2,30-19)14-10-8-13(9-11-14)17(27)29-3/h4-12H,1-3H3,(H,25,26,28)/t12-,20?/m0/s1
InChIKeyWDOUVKZPQMBYKC-SVZXGPMESA-N
XLogP4.69
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-4-oxo-1,3-thiazolidin-5-yl]benzoate
CID 143467947
5-(4-bromophenyl)-2-[1-(2-fluorophenyl)ethylimino]-5-methyl-1,3-thiazolidin-4-one
CID 135989721
5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one
CID 135989844
5-[4-(aminomethyl)phenyl]-2-[(1S)-1-(2-chlorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one;ethane
CID 143467950
4-[(5R)-2-[(1S)-1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide
CID 136595688
(5R)-2-[(1S)-1-(5-bromothiophen-2-yl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one;4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzonitrile;(5S)-5-(2-fluoropropan-2-yl)-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one;(5R)-5-(2-fluoropropan-2-yl)-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one;5-(1-hydroxycyclobutyl)-5-methyl-2-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]imino-1,3-thiazolidin-4-one;(5R)-5-(2-hydroxypropan-2-yl)-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one;(5S)-5-(2-hydroxypropan-2-yl)-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one;methyl 4-[[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
CID 161115051
5-methyl-5-pyridin-4-yl-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135989057
2-[(1S)-1-(2-ethylphenyl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
CID 136626656
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate
CID 95788343
2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazolidin-4-one
CID 135989483
(5R)-5-methyl-2-[(1S)-1-phenylethyl]imino-5-(trifluoromethyl)-1,3-thiazolidin-4-one;(5S)-5-methyl-2-[(1S)-1-phenylethyl]imino-5-(trifluoromethyl)-1,3-thiazolidin-4-one
CID 162136213
[(5R)-5-(2-hydroxypropan-2-yl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]azanium
CID 143468171

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-methyl-4-oxo-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-5-yl]benzoate?
The IUPAC name of methyl 4-[5-methyl-4-oxo-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-5-yl]benzoate (CID 135989744) is methyl 4-[5-methyl-4-oxo-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[5-methyl-4-oxo-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-5-yl]benzoate?
The canonical SMILES for methyl 4-[5-methyl-4-oxo-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-5-yl]benzoate is COC(=O)c1ccc(C2(C)S/C(=N\[C@@H](C)c3ccccc3C(F)(F)F)NC2=O)cc1.
What is the InChIKey of methyl 4-[5-methyl-4-oxo-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-5-yl]benzoate?
The InChIKey is WDOUVKZPQMBYKC-SVZXGPMESA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c1-12(15-6-4-5-7-16(15)21(22,23)24)25-19-26-18(28)20(2,30-19)14-10-8-13(9-11-14)17(27)29-3/h4-12H,1-3H3,(H,25,26,28)/t12-,20?/m0/s1.
What are the key properties of methyl 4-[5-methyl-4-oxo-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-5-yl]benzoate?
methyl 4-[5-methyl-4-oxo-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-5-yl]benzoate has a molecular weight of 436.46 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-methyl-4-oxo-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-5-yl]benzoate is sourced from PubChem (CID 135989744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).