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

C12H13FN2OS — CID 135857024

IUPAC2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one
SMILESCC1S/C(=N/[C@@H](C)c2ccc(F)cc2)NC1=O
InChIInChI=1S/C12H13FN2OS/c1-7(9-3-5-10(13)6-4-9)14-12-15-11(16)8(2)17-12/h3-8H,1-2H3,(H,14,15,16)/t7-,8?/m0/s1
InChIKeyGOOACXKEDTUBGL-JAMMHHFISA-N
MW252.31 g/mol
LogP2.49
Rot. Bonds2

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

2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one (PubChem CID 135857024) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one
PubChem CID135857024
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one
SMILESCC1S/C(=N/[C@@H](C)c2ccc(F)cc2)NC1=O
InChIInChI=1S/C12H13FN2OS/c1-7(9-3-5-10(13)6-4-9)14-12-15-11(16)8(2)17-12/h3-8H,1-2H3,(H,14,15,16)/t7-,8?/m0/s1
InChIKeyGOOACXKEDTUBGL-JAMMHHFISA-N
XLogP2.49
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.49
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-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one
CID 135513268
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one (CID 135857024) is 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one is CC1S/C(=N/[C@@H](C)c2ccc(F)cc2)NC1=O.
What is the InChIKey of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is GOOACXKEDTUBGL-JAMMHHFISA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-7(9-3-5-10(13)6-4-9)14-12-15-11(16)8(2)17-12/h3-8H,1-2H3,(H,14,15,16)/t7-,8?/m0/s1.
What are the key properties of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one?
2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 252.31 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135857024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).