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

C21H22FN3O2S — CID 135857031

IUPAC3-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]propanamide
SMILESC[C@H](/N=C1/NC(=O)C(C)(c2ccc(CCC(N)=O)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2S/c1-13(15-6-10-17(22)11-7-15)24-20-25-19(27)21(2,28-20)16-8-3-14(4-9-16)5-12-18(23)26/h3-4,6-11,13H,5,12H2,1-2H3,(H2,23,26)(H,24,25,27)/t13-,21?/m0/s1
InChIKeyKCQNICPFVADGBN-JRTLGTJJSA-N
MW399.49 g/mol
LogP3.44
Rot. Bonds6

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

3-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]propanamide (PubChem CID 135857031) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]propanamide
PubChem CID135857031
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name3-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]propanamide
SMILESC[C@H](/N=C1/NC(=O)C(C)(c2ccc(CCC(N)=O)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2S/c1-13(15-6-10-17(22)11-7-15)24-20-25-19(27)21(2,28-20)16-8-3-14(4-9-16)5-12-18(23)26/h3-4,6-11,13H,5,12H2,1-2H3,(H2,23,26)(H,24,25,27)/t13-,21?/m0/s1
InChIKeyKCQNICPFVADGBN-JRTLGTJJSA-N
XLogP3.44
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.44
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
5-isopropyl-5-methyl-2-((S)-1-(2-(trifluoromethyl)phenyl)ethylamino)thiazol-4(5H)-one
CID 135513263
(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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]propanamide?
The IUPAC name of 3-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]propanamide (CID 135857031) is 3-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]propanamide.
What is the SMILES notation for 3-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]propanamide?
The canonical SMILES for 3-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]propanamide is C[C@H](/N=C1/NC(=O)C(C)(c2ccc(CCC(N)=O)cc2)S1)c1ccc(F)cc1.
What is the InChIKey of 3-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]propanamide?
The InChIKey is KCQNICPFVADGBN-JRTLGTJJSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-13(15-6-10-17(22)11-7-15)24-20-25-19(27)21(2,28-20)16-8-3-14(4-9-16)5-12-18(23)26/h3-4,6-11,13H,5,12H2,1-2H3,(H2,23,26)(H,24,25,27)/t13-,21?/m0/s1.
What are the key properties of 3-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]propanamide?
3-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]propanamide has a molecular weight of 399.49 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]propanamide is sourced from PubChem (CID 135857031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).