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

C13H12F4N2OS — CID 135513268

IUPAC(5S)-2-[(1S)-1-(2-fluorophenyl)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)c1ccccc1F
InChIInChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1
InChIKeyKNHNFKZUNFPPQE-MADCSZMMSA-N
MW320.31 g/mol
LogP3.43
Rot. Bonds2

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

(5S)-2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one (PubChem CID 135513268) has the molecular formula C13H12F4N2OS and a molecular weight of 320.31 g/mol. Its IUPAC name is (5S)-2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
PubChem CID135513268
Molecular FormulaC13H12F4N2OS
Molecular Weight320.31 g/mol
Exact Mass320.06
IUPAC Name(5S)-2-[(1S)-1-(2-fluorophenyl)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)c1ccccc1F
InChIInChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1
InChIKeyKNHNFKZUNFPPQE-MADCSZMMSA-N
XLogP3.43
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.43
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

(5S)-2-(((1S)-1-(4-Fluorophenyl)ethyl)amino)-5-(2-hydroxy-2-propanyl)-5-methyl-1,3-thiazol-4(5H)-one
CID 135566449
5-isopropyl-5-methyl-2-((S)-1-phenylethylamino)thiazol-4(5H)-one
CID 135513260
5-isopropyl-5-methyl-2-((R)-1-phenylethylamino)thiazol-4(5H)-one
CID 135513261
5-isopropyl-5-methyl-2-((S)-1-(3-(trifluoromethyl)phenyl)ethylamino)thiazol-4(5H)-one
CID 135513262
5-isopropyl-5-methyl-2-((S)-1-(2-(trifluoromethyl)phenyl)ethylamino)thiazol-4(5H)-one
CID 135513263
(S)-2-((S)-1-(2-fluorophenyl)ethylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135513265
(R)-2-((S)-1-(2-fluorophenyl)ethylamino)-5-methyl-5-(trifluoromethyl)thiazol-4(5H)-one
CID 135513267
2-(benzylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135513269
5-isopropyl-5-methyl-2-((S)-1-(4-(trifluoromethyl)phenyl)ethylamino)thiazol-4(5H)-one
CID 135513270
(R)-2-((S)-1-(2-fluorophenyl)ethylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135513272
2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-(2-fluoropropan-2-yl)-5-methyl-4,5-dihydro-1,3-thiazol-4-one
CID 135513273
2-((S)-1-(2-fluorophenyl)ethylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135559069

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one (CID 135513268) is (5S)-2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-2-[(1S)-1-(2-fluorophenyl)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)c1ccccc1F.
What is the InChIKey of (5S)-2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
The InChIKey is KNHNFKZUNFPPQE-MADCSZMMSA-N. The full InChI is InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1.
What are the key properties of (5S)-2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
(5S)-2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one has a molecular weight of 320.31 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135513268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).