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

C20H20FN3O2S — CID 135611029

IUPAC4-[[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]benzamide
SMILESC[C@H](/N=C1/NC(=O)C(C)(Cc2ccc(C(N)=O)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O2S/c1-12(14-7-9-16(21)10-8-14)23-19-24-18(26)20(2,27-19)11-13-3-5-15(6-4-13)17(22)25/h3-10,12H,11H2,1-2H3,(H2,22,25)(H,23,24,26)/t12-,20?/m0/s1
InChIKeyUWEWELHRHRROOB-SVZXGPMESA-N
MW385.46 g/mol
LogP3.21
Rot. Bonds5

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

4-[[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]benzamide (PubChem CID 135611029) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-[[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]benzamide
PubChem CID135611029
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name4-[[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]benzamide
SMILESC[C@H](/N=C1/NC(=O)C(C)(Cc2ccc(C(N)=O)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O2S/c1-12(14-7-9-16(21)10-8-14)23-19-24-18(26)20(2,27-19)11-13-3-5-15(6-4-13)17(22)25/h3-10,12H,11H2,1-2H3,(H2,22,25)(H,23,24,26)/t12-,20?/m0/s1
InChIKeyUWEWELHRHRROOB-SVZXGPMESA-N
XLogP3.21
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.21
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 4-[[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]benzamide?
The IUPAC name of 4-[[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]benzamide (CID 135611029) is 4-[[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]benzamide.
What is the SMILES notation for 4-[[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]benzamide?
The canonical SMILES for 4-[[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]benzamide is C[C@H](/N=C1/NC(=O)C(C)(Cc2ccc(C(N)=O)cc2)S1)c1ccc(F)cc1.
What is the InChIKey of 4-[[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]benzamide?
The InChIKey is UWEWELHRHRROOB-SVZXGPMESA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-12(14-7-9-16(21)10-8-14)23-19-24-18(26)20(2,27-19)11-13-3-5-15(6-4-13)17(22)25/h3-10,12H,11H2,1-2H3,(H2,22,25)(H,23,24,26)/t12-,20?/m0/s1.
What are the key properties of 4-[[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]benzamide?
4-[[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]benzamide has a molecular weight of 385.46 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]benzamide is sourced from PubChem (CID 135611029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).