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

C20H21FN2O2S — CID 135857030

IUPAC2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(2-hydroxyethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one
SMILESC[C@H](/N=C1/NC(=O)C(C)(c2ccc(CCO)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O2S/c1-13(15-5-9-17(21)10-6-15)22-19-23-18(25)20(2,26-19)16-7-3-14(4-8-16)11-12-24/h3-10,13,24H,11-12H2,1-2H3,(H,22,23,25)/t13-,20?/m0/s1
InChIKeyQQTAFRHJQHHJSE-SZQRVLIRSA-N
MW372.47 g/mol
LogP3.56
Rot. Bonds5

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

2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(2-hydroxyethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one (PubChem CID 135857030) has the molecular formula C20H21FN2O2S and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(2-hydroxyethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(2-hydroxyethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one
PubChem CID135857030
Molecular FormulaC20H21FN2O2S
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC Name2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(2-hydroxyethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one
SMILESC[C@H](/N=C1/NC(=O)C(C)(c2ccc(CCO)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O2S/c1-13(15-5-9-17(21)10-6-15)22-19-23-18(25)20(2,26-19)16-7-3-14(4-8-16)11-12-24/h3-10,13,24H,11-12H2,1-2H3,(H,22,23,25)/t13-,20?/m0/s1
InChIKeyQQTAFRHJQHHJSE-SZQRVLIRSA-N
XLogP3.56
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.56
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

1-(4-{2-[(S)-1-(4-Fluorophenyl)ethylamino]-5-methyl-4-oxo-4,5-dihydrothiazol-5-yl}phenyl)cyclopropanecarboxamide
CID 135556845
2-((S)-1-(4-fluorophenyl)ethylamino)-5-(4-(2-hydroxypropan-2-yl)phenyl)-5-methylthiazol-4(5H)-one
CID 135590905
4-{2-[(S)-1-(4-Fluorophenyl)ethylamino]-5-methyl-4-oxo-4,5-dihydrothiazol-5-yl}benzamide
CID 135611120
2-[(S)-1-(4-Fluorophenyl)ethylamino]-5-(1-hydroxycyclopentyl)-5-methylthiazol-4(5H)-one
CID 135611129
5-(4-Fluorophenyl)-2-[(S)-1-(4-fluorophenyl)ethylamino]-5-methylthiazol-4(5H)-one
CID 135857018
2-[(S)-1-(4-Fluorophenyl)ethylamino]-5-[4-(hydroxymethyl)phenyl]-5-methylthiazol-4(5H)-one
CID 135857022
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
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}methyl)benzamide
CID 135611029
4-(2-((S)-1-(4-fluorophenyl)ethylamino)-5-methyl-4-oxo-4,5-dihydrothiazol-5-yl)benzoic acid
CID 135857019
11Betahsd-1 inhibitors
CID 137193337

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(2-hydroxyethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(2-hydroxyethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one (CID 135857030) is 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(2-hydroxyethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(2-hydroxyethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(2-hydroxyethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one is C[C@H](/N=C1/NC(=O)C(C)(c2ccc(CCO)cc2)S1)c1ccc(F)cc1.
What is the InChIKey of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(2-hydroxyethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is QQTAFRHJQHHJSE-SZQRVLIRSA-N. The full InChI is InChI=1S/C20H21FN2O2S/c1-13(15-5-9-17(21)10-6-15)22-19-23-18(25)20(2,26-19)16-7-3-14(4-8-16)11-12-24/h3-10,13,24H,11-12H2,1-2H3,(H,22,23,25)/t13-,20?/m0/s1.
What are the key properties of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(2-hydroxyethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one?
2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[4-(2-hydroxyethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 372.47 g/mol, XLogP of 3.56, 5 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-(2-hydroxyethyl)phenyl]-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135857030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).