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

C20H20FN3O2S — CID 135611019

IUPAC4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C2(C)S/C(=N\[C@@H](C)c3ccc(F)cc3)NC2=O)cc1
InChIInChI=1S/C20H20FN3O2S/c1-12(13-6-10-16(21)11-7-13)23-19-24-18(26)20(2,27-19)15-8-4-14(5-9-15)17(25)22-3/h4-12H,1-3H3,(H,22,25)(H,23,24,26)/t12-,20?/m0/s1
InChIKeyHLKILUBKCZMAKT-SVZXGPMESA-N
MW385.46 g/mol
LogP3.38
Rot. Bonds4

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

4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-methylbenzamide (PubChem CID 135611019) 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]-N-methylbenzamide.

Molecular Properties

Compound Name4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-methylbenzamide
PubChem CID135611019
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]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C2(C)S/C(=N\[C@@H](C)c3ccc(F)cc3)NC2=O)cc1
InChIInChI=1S/C20H20FN3O2S/c1-12(13-6-10-16(21)11-7-13)23-19-24-18(26)20(2,27-19)15-8-4-14(5-9-15)17(25)22-3/h4-12H,1-3H3,(H,22,25)(H,23,24,26)/t12-,20?/m0/s1
InChIKeyHLKILUBKCZMAKT-SVZXGPMESA-N
XLogP3.38
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.38
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

N-(4,5-dihydro-1,3-thiazol-2-yl)-4-isopropylbenzamide
CID 802139
1-(4-{2-[(S)-1-(4-Fluorophenyl)ethylamino]-5-methyl-4-oxo-4,5-dihydrothiazol-5-yl}phenyl)cyclopropanecarboxamide
CID 135556845
N-Cyclopentyl-4-{2-[(S)-1-(4-fluorophenyl)ethylamino]-5-methyl-4-oxo-4,5-dihydrothiazol-5-yl}benzamide
CID 135610998
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-methyl-5-(4-(pyrrolidine-1-carbonyl)phenyl)thiazol-4(5H)-one
CID 135611130
5-(4-Fluorophenyl)-2-[(S)-1-(4-fluorophenyl)ethylamino]-5-methylthiazol-4(5H)-one
CID 135857018
N-Cyclopropyl-4-{2-[(S)-1-(4-fluorophenyl)ethylamino]-5-methyl-4-oxo-4,5-dihydrothiazol-5-yl}benzamide
CID 135857020
2-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]acetamide
CID 135857023
2-[(S)-1-(4-Fluorophenyl)ethylamino]-5-methyl-5-[4-(morpholine-4-carbonyl)phenyl]thiazol-4(5H)-one
CID 135857021
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

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]-N-methylbenzamide?
The IUPAC name of 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-methylbenzamide (CID 135611019) is 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-methylbenzamide?
The canonical SMILES for 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-methylbenzamide is CNC(=O)c1ccc(C2(C)S/C(=N\[C@@H](C)c3ccc(F)cc3)NC2=O)cc1.
What is the InChIKey of 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-methylbenzamide?
The InChIKey is HLKILUBKCZMAKT-SVZXGPMESA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-12(13-6-10-16(21)11-7-13)23-19-24-18(26)20(2,27-19)15-8-4-14(5-9-15)17(25)22-3/h4-12H,1-3H3,(H,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]-N-methylbenzamide?
4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-methylbenzamide has a molecular weight of 385.46 g/mol, XLogP of 3.38, 4 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]-N-methylbenzamide is sourced from PubChem (CID 135611019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).