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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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).