2-[(1S)-1-(2,6-difluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one

C13H11F5N2OS — CID 135989651

IUPAC2-[(1S)-1-(2,6-difluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
SMILESC[C@H](/N=C1\NC(=O)C(C)(C(F)(F)F)S1)c1c(F)cccc1F
InChIInChI=1S/C13H11F5N2OS/c1-6(9-7(14)4-3-5-8(9)15)19-11-20-10(21)12(2,22-11)13(16,17)18/h3-6H,1-2H3,(H,19,20,21)/t6-,12?/m0/s1
InChIKeyDJUULUGDNVNXDN-RLWMBFFFSA-N
MW338.30 g/mol
LogP3.57
Rot. Bonds2

About 2-[(1S)-1-(2,6-difluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one

2-[(1S)-1-(2,6-difluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one (PubChem CID 135989651) has the molecular formula C13H11F5N2OS and a molecular weight of 338.30 g/mol. Its IUPAC name is 2-[(1S)-1-(2,6-difluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-(2,6-difluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
PubChem CID135989651
Molecular FormulaC13H11F5N2OS
Molecular Weight338.30 g/mol
Exact Mass338.05
IUPAC Name2-[(1S)-1-(2,6-difluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
SMILESC[C@H](/N=C1\NC(=O)C(C)(C(F)(F)F)S1)c1c(F)cccc1F
InChIInChI=1S/C13H11F5N2OS/c1-6(9-7(14)4-3-5-8(9)15)19-11-20-10(21)12(2,22-11)13(16,17)18/h3-6H,1-2H3,(H,19,20,21)/t6-,12?/m0/s1
InChIKeyDJUULUGDNVNXDN-RLWMBFFFSA-N
XLogP3.57
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
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
2-[(1S)-1-(2,3-dihydro-1,3-thiazol-2-yl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
CID 162583157
2-[[(1S)-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]imino]-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
CID 135989073
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-[(2-methoxyphenyl)methylimino]-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
CID 136595581
(5S)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(1-hydroxyethyl)-5-methyl-1,3-thiazolidin-4-one
CID 143147233
5-(4-bromophenyl)-2-[1-(2-fluorophenyl)ethylimino]-5-methyl-1,3-thiazolidin-4-one
CID 135989721
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
4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide
CID 135989728

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2,6-difluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(1S)-1-(2,6-difluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one (CID 135989651) is 2-[(1S)-1-(2,6-difluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(1S)-1-(2,6-difluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(1S)-1-(2,6-difluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one is C[C@H](/N=C1\NC(=O)C(C)(C(F)(F)F)S1)c1c(F)cccc1F.
What is the InChIKey of 2-[(1S)-1-(2,6-difluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
The InChIKey is DJUULUGDNVNXDN-RLWMBFFFSA-N. The full InChI is InChI=1S/C13H11F5N2OS/c1-6(9-7(14)4-3-5-8(9)15)19-11-20-10(21)12(2,22-11)13(16,17)18/h3-6H,1-2H3,(H,19,20,21)/t6-,12?/m0/s1.
What are the key properties of 2-[(1S)-1-(2,6-difluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
2-[(1S)-1-(2,6-difluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one has a molecular weight of 338.30 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2,6-difluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).