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

C17H20FN3O2S — CID 135989240

IUPAC2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(2-oxopiperidin-4-yl)-1,3-thiazolidin-4-one
SMILESC[C@H](/N=C1/NC(=O)C(C)(C2CCNC(=O)C2)S1)c1ccccc1F
InChIInChI=1S/C17H20FN3O2S/c1-10(12-5-3-4-6-13(12)18)20-16-21-15(23)17(2,24-16)11-7-8-19-14(22)9-11/h3-6,10-11H,7-9H2,1-2H3,(H,19,22)(H,20,21,23)/t10-,11?,17?/m0/s1
InChIKeyXUXJXFDGANSIHD-KCCQOBMMSA-N
MW349.43 g/mol
LogP2.39
Rot. Bonds3

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

2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(2-oxopiperidin-4-yl)-1,3-thiazolidin-4-one (PubChem CID 135989240) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(2-oxopiperidin-4-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(2-oxopiperidin-4-yl)-1,3-thiazolidin-4-one
PubChem CID135989240
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(2-oxopiperidin-4-yl)-1,3-thiazolidin-4-one
SMILESC[C@H](/N=C1/NC(=O)C(C)(C2CCNC(=O)C2)S1)c1ccccc1F
InChIInChI=1S/C17H20FN3O2S/c1-10(12-5-3-4-6-13(12)18)20-16-21-15(23)17(2,24-16)11-7-8-19-14(22)9-11/h3-6,10-11H,7-9H2,1-2H3,(H,19,22)(H,20,21,23)/t10-,11?,17?/m0/s1
InChIKeyXUXJXFDGANSIHD-KCCQOBMMSA-N
XLogP2.39
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135513272
5-(4-bromophenyl)-2-[1-(2-fluorophenyl)ethylimino]-5-methyl-1,3-thiazolidin-4-one
CID 135989721
4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide
CID 135989728
2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135989898
2-[(1S)-1-(2,6-difluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
CID 135989651
(5S)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-pyridin-2-yl-1,3-thiazolidin-4-one
CID 135989261
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-[1-(2-fluorophenyl)ethylimino]-5-(2-methoxy-4-pyridinyl)-1,3-thiazolidin-4-one
CID 136595664
5-methyl-2-(2-methylphenyl)imino-5-(oxan-4-yl)-1,3-thiazolidin-4-one
CID 135989048
(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
1-fluoro-2-(1-isocyanatoethyl)benzene
CID 63109861

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(2-oxopiperidin-4-yl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(2-oxopiperidin-4-yl)-1,3-thiazolidin-4-one (CID 135989240) is 2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(2-oxopiperidin-4-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(2-oxopiperidin-4-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(2-oxopiperidin-4-yl)-1,3-thiazolidin-4-one is C[C@H](/N=C1/NC(=O)C(C)(C2CCNC(=O)C2)S1)c1ccccc1F.
What is the InChIKey of 2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(2-oxopiperidin-4-yl)-1,3-thiazolidin-4-one?
The InChIKey is XUXJXFDGANSIHD-KCCQOBMMSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-10(12-5-3-4-6-13(12)18)20-16-21-15(23)17(2,24-16)11-7-8-19-14(22)9-11/h3-6,10-11H,7-9H2,1-2H3,(H,19,22)(H,20,21,23)/t10-,11?,17?/m0/s1.
What are the key properties of 2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(2-oxopiperidin-4-yl)-1,3-thiazolidin-4-one?
2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(2-oxopiperidin-4-yl)-1,3-thiazolidin-4-one has a molecular weight of 349.43 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(2-oxopiperidin-4-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).