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

C22H24FN3O2S — CID 135857025

IUPAC2-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-methylpropanamide
SMILESC[C@H](/N=C1/NC(=O)C(C)(c2ccc(C(C)(C)C(N)=O)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O2S/c1-13(14-5-11-17(23)12-6-14)25-20-26-19(28)22(4,29-20)16-9-7-15(8-10-16)21(2,3)18(24)27/h5-13H,1-4H3,(H2,24,27)(H,25,26,28)/t13-,22?/m0/s1
InChIKeyUVZADTRPDLJMNV-JHAYDQECSA-N
MW413.52 g/mol
LogP3.78
Rot. Bonds5

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

2-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-methylpropanamide (PubChem CID 135857025) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-methylpropanamide
PubChem CID135857025
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name2-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-methylpropanamide
SMILESC[C@H](/N=C1/NC(=O)C(C)(c2ccc(C(C)(C)C(N)=O)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O2S/c1-13(14-5-11-17(23)12-6-14)25-20-26-19(28)22(4,29-20)16-9-7-15(8-10-16)21(2,3)18(24)27/h5-13H,1-4H3,(H2,24,27)(H,25,26,28)/t13-,22?/m0/s1
InChIKeyUVZADTRPDLJMNV-JHAYDQECSA-N
XLogP3.78
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.78
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

5-isopropyl-5-methyl-2-((S)-1-phenylethylamino)thiazol-4(5H)-one
CID 135513260
5-isopropyl-5-methyl-2-((R)-1-phenylethylamino)thiazol-4(5H)-one
CID 135513261
5-isopropyl-5-methyl-2-((S)-1-(3-(trifluoromethyl)phenyl)ethylamino)thiazol-4(5H)-one
CID 135513262
(S)-2-((S)-1-(2-fluorophenyl)ethylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135513265
5-isopropyl-5-methyl-2-((S)-1-(4-(trifluoromethyl)phenyl)ethylamino)thiazol-4(5H)-one
CID 135513270
(R)-2-((S)-1-(2-fluorophenyl)ethylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135513272
2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-(2-fluoropropan-2-yl)-5-methyl-4,5-dihydro-1,3-thiazol-4-one
CID 135513273
2-((S)-1-(2-fluorophenyl)ethylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135559069
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
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}-N-methylbenzamide
CID 135611019

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-methylpropanamide?
The IUPAC name of 2-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-methylpropanamide (CID 135857025) is 2-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for 2-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-methylpropanamide is C[C@H](/N=C1/NC(=O)C(C)(c2ccc(C(C)(C)C(N)=O)cc2)S1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-methylpropanamide?
The InChIKey is UVZADTRPDLJMNV-JHAYDQECSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-13(14-5-11-17(23)12-6-14)25-20-26-19(28)22(4,29-20)16-9-7-15(8-10-16)21(2,3)18(24)27/h5-13H,1-4H3,(H2,24,27)(H,25,26,28)/t13-,22?/m0/s1.
What are the key properties of 2-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-methylpropanamide?
2-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-methylpropanamide has a molecular weight of 413.52 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 135857025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).