(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

C26H26F6N4O2S2 — CID 162136213

IUPAC(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
SMILESC[C@H](/N=C1\NC(=O)[C@@](C)(C(F)(F)F)S1)c1ccccc1.C[C@H](/N=C1\NC(=O)[C@](C)(C(F)(F)F)S1)c1ccccc1
InChIInChI=1S/2C13H13F3N2OS/c2*1-8(9-6-4-3-5-7-9)17-11-18-10(19)12(2,20-11)13(14,15)16/h2*3-8H,1-2H3,(H,17,18,19)/t8-,12+;8-,12-/m00/s1
InChIKeyZJIAQHQUSUUPNG-CVFIORDSSA-N
MW604.64 g/mol
LogP6.58
Rot. Bonds4

About (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

(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 (PubChem CID 162136213) has the molecular formula C26H26F6N4O2S2 and a molecular weight of 604.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162136213
Molecular FormulaC26H26F6N4O2S2
Molecular Weight604.64 g/mol
Exact Mass604.14
IUPAC Name(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
SMILESC[C@H](/N=C1\NC(=O)[C@@](C)(C(F)(F)F)S1)c1ccccc1.C[C@H](/N=C1\NC(=O)[C@](C)(C(F)(F)F)S1)c1ccccc1
InChIInChI=1S/2C13H13F3N2OS/c2*1-8(9-6-4-3-5-7-9)17-11-18-10(19)12(2,20-11)13(14,15)16/h2*3-8H,1-2H3,(H,17,18,19)/t8-,12+;8-,12-/m00/s1
InChIKeyZJIAQHQUSUUPNG-CVFIORDSSA-N
XLogP6.58
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.64
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

2-[(1S)-1-(2,6-difluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
CID 135989651
5-methyl-2-[(1R)-1-phenylethyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135513261
5-methyl-2-[(1S)-1-phenylethyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135513260
2-[(1S)-1-(5-bromothiophen-2-yl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
CID 135611014
(5S)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
CID 135566449
(5S)-5-methyl-5-propan-2-yl-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,3-thiazolidin-4-one
CID 135989491
5-methyl-5-propan-2-yl-2-[(1R)-2,2,2-trifluoro-1-phenylethyl]imino-1,3-thiazolidin-4-one
CID 135611142
2-[(1S)-1-(2,3-dihydro-1,3-thiazol-2-yl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
CID 162583157
5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one
CID 135989844
(5R)-2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135513272
(5S)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-pyridin-2-yl-1,3-thiazolidin-4-one
CID 135989261
(5R)-5-methyl-5-propan-2-yl-2-[(1R)-1-pyridin-4-ylethyl]imino-1,3-thiazolidin-4-one
CID 135989340

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](/N=C1\NC(=O)[C@@](C)(C(F)(F)F)S1)c1ccccc1.C[C@H](/N=C1\NC(=O)[C@](C)(C(F)(F)F)S1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is ZJIAQHQUSUUPNG-CVFIORDSSA-N. The full InChI is InChI=1S/2C13H13F3N2OS/c2*1-8(9-6-4-3-5-7-9)17-11-18-10(19)12(2,20-11)13(14,15)16/h2*3-8H,1-2H3,(H,17,18,19)/t8-,12+;8-,12-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 604.64 g/mol, XLogP of 6.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162136213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).