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

C20H19FN2O3S — CID 135590907

IUPACmethyl 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2(C)S/C(=N\[C@@H](C)c3ccc(F)cc3)NC2=O)cc1
InChIInChI=1S/C20H19FN2O3S/c1-12(13-6-10-16(21)11-7-13)22-19-23-18(25)20(2,27-19)15-8-4-14(5-9-15)17(24)26-3/h4-12H,1-3H3,(H,22,23,25)/t12-,20?/m0/s1
InChIKeyXGZFRGZBEHDKKL-SVZXGPMESA-N
MW386.45 g/mol
LogP3.81
Rot. Bonds4

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

methyl 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoate (PubChem CID 135590907) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoate
PubChem CID135590907
Molecular FormulaC20H19FN2O3S
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC Namemethyl 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2(C)S/C(=N\[C@@H](C)c3ccc(F)cc3)NC2=O)cc1
InChIInChI=1S/C20H19FN2O3S/c1-12(13-6-10-16(21)11-7-13)22-19-23-18(25)20(2,27-19)15-8-4-14(5-9-15)17(24)26-3/h4-12H,1-3H3,(H,22,23,25)/t12-,20?/m0/s1
InChIKeyXGZFRGZBEHDKKL-SVZXGPMESA-N
XLogP3.81
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
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-[4-(hydroxymethyl)phenyl]-5-methylthiazol-4(5H)-one
CID 135857022
methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 135797288
methyl (2Z)-{2-[(biphenyl-4-ylcarbonyl)amino]-4-oxo-1,3-thiazol-5(4H)-ylidene}ethanoate
CID 135489775
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
4-[[(4-Oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester
CID 135546884
methyl 4-[[4-[(3,5-difluorophenyl)methyl]-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136310622
Methyl 4-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)benzoate
CID 22474624
methyl 4-[[4-[(3,5-difluorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136310614
Methyl (2Z)-2-[4-(methoxycarbonyl)benzylidene]-5-[4-(methoxycarbonyl)phenyl]-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-A]pyrimidine-6-carboxylate
CID 5801373

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoate?
The IUPAC name of methyl 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoate (CID 135590907) is methyl 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoate?
The canonical SMILES for methyl 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoate is COC(=O)c1ccc(C2(C)S/C(=N\[C@@H](C)c3ccc(F)cc3)NC2=O)cc1.
What is the InChIKey of methyl 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoate?
The InChIKey is XGZFRGZBEHDKKL-SVZXGPMESA-N. The full InChI is InChI=1S/C20H19FN2O3S/c1-12(13-6-10-16(21)11-7-13)22-19-23-18(25)20(2,27-19)15-8-4-14(5-9-15)17(24)26-3/h4-12H,1-3H3,(H,22,23,25)/t12-,20?/m0/s1.
What are the key properties of methyl 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoate?
methyl 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoate has a molecular weight of 386.45 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoate is sourced from PubChem (CID 135590907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).