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

C19H19FN2O2S — CID 135857022

IUPAC2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one
SMILESC[C@H](/N=C1/NC(=O)C(C)(c2ccc(CO)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C19H19FN2O2S/c1-12(14-5-9-16(20)10-6-14)21-18-22-17(24)19(2,25-18)15-7-3-13(11-23)4-8-15/h3-10,12,23H,11H2,1-2H3,(H,21,22,24)/t12-,19?/m0/s1
InChIKeyWJJRVEFWXPKMQE-HSLMYDHPSA-N
MW358.44 g/mol
LogP3.51
Rot. Bonds4

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

2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one (PubChem CID 135857022) has the molecular formula C19H19FN2O2S and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one
PubChem CID135857022
Molecular FormulaC19H19FN2O2S
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC Name2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one
SMILESC[C@H](/N=C1/NC(=O)C(C)(c2ccc(CO)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C19H19FN2O2S/c1-12(14-5-9-16(20)10-6-14)21-18-22-17(24)19(2,25-18)15-7-3-13(11-23)4-8-15/h3-10,12,23H,11H2,1-2H3,(H,21,22,24)/t12-,19?/m0/s1
InChIKeyWJJRVEFWXPKMQE-HSLMYDHPSA-N
XLogP3.51
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.51
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

2-((S)-1-(4-fluorophenyl)ethylamino)-5-(4-(2-hydroxypropan-2-yl)phenyl)-5-methylthiazol-4(5H)-one
CID 135590905
Methyl 4-(2-((S)-1-(4-fluorophenyl)ethylamino)-5-methyl-4-oxo-4,5-dihydrothiazol-5-yl)benzoate
CID 135590907
2-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]acetamide
CID 135857023
2-(4-{2-[(S)-1-(4-Fluorophenyl)ethylamino]-5-methyl-4-oxo-4,5-dihydrothiazol-5-yl}phenyl)-2-methylpropanamide
CID 135857025
2-{(S)-[1-(4-fluorophenyl)ethyl]amino}-5-[4-(2-hydroxyethyl)phenyl]-5-methyl-1,3-thiazol-4(5H)-one
CID 135857030
3-(4-{2-[(S)-1-(4-Fluorophenyl)ethylamino]-5-methyl-4-oxo-4,5-dihydrothiazol-5-yl}phenyl)propanamide
CID 135857031
4-(2-((S)-1-(4-fluorophenyl)ethylamino)-5-methyl-4-oxo-4,5-dihydrothiazol-5-yl)benzoic acid
CID 135857019
methyl 4-[[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
CID 136021370
4-[(5S)-2-[2-(4-fluorophenyl)ethylimino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoic acid
CID 136389707
4-[2-[2-(4-Fluorophenyl)ethylimino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoic acid
CID 136389708
Methyl 4-[2-[1-(4-fluorophenyl)ethylimino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoate
CID 136619861
4-[2-[1-(4-Fluorophenyl)ethylimino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoic acid
CID 136656126

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one (CID 135857022) is 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one is C[C@H](/N=C1/NC(=O)C(C)(c2ccc(CO)cc2)S1)c1ccc(F)cc1.
What is the InChIKey of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is WJJRVEFWXPKMQE-HSLMYDHPSA-N. The full InChI is InChI=1S/C19H19FN2O2S/c1-12(14-5-9-16(20)10-6-14)21-18-22-17(24)19(2,25-18)15-7-3-13(11-23)4-8-15/h3-10,12,23H,11H2,1-2H3,(H,21,22,24)/t12-,19?/m0/s1.
What are the key properties of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one?
2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 358.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135857022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).