[(5R)-5-(2-hydroxypropan-2-yl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]azanium

C16H20F3N2O2S+ — CID 143468171

IUPAC[(5R)-5-(2-hydroxypropan-2-yl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]azanium
SMILESC[C@H](/[NH+]=C1\NC(=O)[C@@](C)(C(C)(C)O)S1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H19F3N2O2S/c1-9(10-7-5-6-8-11(10)16(17,18)19)20-13-21-12(22)15(4,24-13)14(2,3)23/h5-9,23H,1-4H3,(H,20,21,22)/p+1/t9-,15-/m0/s1
InChIKeyZOWSXPJLDABSMI-VFZGTOFNSA-O
MW361.41 g/mol
LogP1.60
Rot. Bonds3

About [(5R)-5-(2-hydroxypropan-2-yl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]azanium

[(5R)-5-(2-hydroxypropan-2-yl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]azanium (PubChem CID 143468171) has the molecular formula C16H20F3N2O2S+ and a molecular weight of 361.41 g/mol. Its IUPAC name is [(5R)-5-(2-hydroxypropan-2-yl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]azanium.

Molecular Properties

Compound Name[(5R)-5-(2-hydroxypropan-2-yl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]azanium
PubChem CID143468171
Molecular FormulaC16H20F3N2O2S+
Molecular Weight361.41 g/mol
Exact Mass361.12
IUPAC Name[(5R)-5-(2-hydroxypropan-2-yl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]azanium
SMILESC[C@H](/[NH+]=C1\NC(=O)[C@@](C)(C(C)(C)O)S1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H19F3N2O2S/c1-9(10-7-5-6-8-11(10)16(17,18)19)20-13-21-12(22)15(4,24-13)14(2,3)23/h5-9,23H,1-4H3,(H,20,21,22)/p+1/t9-,15-/m0/s1
InChIKeyZOWSXPJLDABSMI-VFZGTOFNSA-O
XLogP1.60
TPSA63.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(2-hydroxypropan-2-yl)-5-methyl-2-[[2-(trifluoromethyl)phenyl]methylimino]-1,3-thiazolidin-4-one
CID 162583178
5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one
CID 135989844
(5S)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
CID 135566449
2-methyl-1-[2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 103448986
methyl 4-[5-methyl-4-oxo-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-5-yl]benzoate
CID 135989744
5-methyl-5-propan-2-yl-2-[[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]-4H-1,3-thiazol-4-ol
CID 162583172
4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 66089774
1-(1-bromoethyl)-2-(trifluoromethyl)benzene
CID 2775621
(1S,2S)-1-amino-1-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 131376163
1-[bis[2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzene
CID 173071472
[hydroxy-[2-(trifluoromethyl)phenyl]methyl]phosphonic acid
CID 70509742
2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-1-ol
CID 115795995

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-(2-hydroxypropan-2-yl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]azanium?
The IUPAC name of [(5R)-5-(2-hydroxypropan-2-yl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]azanium (CID 143468171) is [(5R)-5-(2-hydroxypropan-2-yl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]azanium.
What is the SMILES notation for [(5R)-5-(2-hydroxypropan-2-yl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]azanium?
The canonical SMILES for [(5R)-5-(2-hydroxypropan-2-yl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]azanium is C[C@H](/[NH+]=C1\NC(=O)[C@@](C)(C(C)(C)O)S1)c1ccccc1C(F)(F)F.
What is the InChIKey of [(5R)-5-(2-hydroxypropan-2-yl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]azanium?
The InChIKey is ZOWSXPJLDABSMI-VFZGTOFNSA-O. The full InChI is InChI=1S/C16H19F3N2O2S/c1-9(10-7-5-6-8-11(10)16(17,18)19)20-13-21-12(22)15(4,24-13)14(2,3)23/h5-9,23H,1-4H3,(H,20,21,22)/p+1/t9-,15-/m0/s1.
What are the key properties of [(5R)-5-(2-hydroxypropan-2-yl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]azanium?
[(5R)-5-(2-hydroxypropan-2-yl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]azanium has a molecular weight of 361.41 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-(2-hydroxypropan-2-yl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]azanium is sourced from PubChem (CID 143468171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).