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

C23H24FN3O3S — CID 135857021

IUPAC2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazolidin-4-one
SMILESC[C@H](/N=C1/NC(=O)C(C)(c2ccc(C(=O)N3CCOCC3)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O3S/c1-15(16-5-9-19(24)10-6-16)25-22-26-21(29)23(2,31-22)18-7-3-17(4-8-18)20(28)27-11-13-30-14-12-27/h3-10,15H,11-14H2,1-2H3,(H,25,26,29)/t15-,23?/m0/s1
InChIKeyHSWRSJVMGAZCAR-NGMICRHFSA-N
MW441.53 g/mol
LogP3.49
Rot. Bonds4

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

2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 135857021) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazolidin-4-one
PubChem CID135857021
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Name2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazolidin-4-one
SMILESC[C@H](/N=C1/NC(=O)C(C)(c2ccc(C(=O)N3CCOCC3)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O3S/c1-15(16-5-9-19(24)10-6-16)25-22-26-21(29)23(2,31-22)18-7-3-17(4-8-18)20(28)27-11-13-30-14-12-27/h3-10,15H,11-14H2,1-2H3,(H,25,26,29)/t15-,23?/m0/s1
InChIKeyHSWRSJVMGAZCAR-NGMICRHFSA-N
XLogP3.49
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.49
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

4-{5-[(Z)-Cyclohexylimino]-4-methyl-4,5-dihydro-[1,3,4]thiadiazol-2-yl}-N-(2-morpholin-4-yl-ethyl)-benzamide
CID 21920245
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
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
N-Cyclopropyl-4-{2-[(S)-1-(4-fluorophenyl)ethylamino]-5-methyl-4-oxo-4,5-dihydrothiazol-5-yl}benzamide
CID 135857020
4-({2-[(S)-1-(4-Fluorophenyl)ethylamino]-5-methyl-4-oxo-4,5-dihydrothiazol-5-yl}methyl)benzamide
CID 135611029
[2-(3-Ethoxypropylimino)-4-ethyl-1,3-thiazolidin-3-yl]-(4-fluorophenyl)methanone
CID 3920878
2-fluoro-N-[3-[[2-(morpholine-4-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
CID 51067292
4-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 57627133
4-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-N-[(3-fluorophenyl)methyl]benzamide
CID 57627941
2-Benzamido-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazine-6-carboxylic acid
CID 90025641

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazolidin-4-one (CID 135857021) is 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazolidin-4-one is C[C@H](/N=C1/NC(=O)C(C)(c2ccc(C(=O)N3CCOCC3)cc2)S1)c1ccc(F)cc1.
What is the InChIKey of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is HSWRSJVMGAZCAR-NGMICRHFSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-15(16-5-9-19(24)10-6-16)25-22-26-21(29)23(2,31-22)18-7-3-17(4-8-18)20(28)27-11-13-30-14-12-27/h3-10,15H,11-14H2,1-2H3,(H,25,26,29)/t15-,23?/m0/s1.
What are the key properties of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazolidin-4-one?
2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 441.53 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135857021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).