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

C23H24FN3O2S — CID 135611130

IUPAC2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazolidin-4-one
SMILESC[C@H](/N=C1/NC(=O)C(C)(c2ccc(C(=O)N3CCCC3)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O2S/c1-15(16-7-11-19(24)12-8-16)25-22-26-21(29)23(2,30-22)18-9-5-17(6-10-18)20(28)27-13-3-4-14-27/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,26,29)/t15-,23?/m0/s1
InChIKeyBUZILYNNMFZUEV-NGMICRHFSA-N
MW425.53 g/mol
LogP4.26
Rot. Bonds4

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

2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 135611130) has the molecular formula C23H24FN3O2S and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazolidin-4-one
PubChem CID135611130
Molecular FormulaC23H24FN3O2S
Molecular Weight425.53 g/mol
Exact Mass425.16
IUPAC Name2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazolidin-4-one
SMILESC[C@H](/N=C1/NC(=O)C(C)(c2ccc(C(=O)N3CCCC3)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O2S/c1-15(16-7-11-19(24)12-8-16)25-22-26-21(29)23(2,30-22)18-9-5-17(6-10-18)20(28)27-13-3-4-14-27/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,26,29)/t15-,23?/m0/s1
InChIKeyBUZILYNNMFZUEV-NGMICRHFSA-N
XLogP4.26
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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}-N-methylbenzamide
CID 135611019
4-{2-[(S)-1-(4-Fluorophenyl)ethylamino]-5-methyl-4-oxo-4,5-dihydrothiazol-5-yl}benzamide
CID 135611120
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
2-fluoro-N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
CID 45976581

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazolidin-4-one (CID 135611130) is 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazolidin-4-one is C[C@H](/N=C1/NC(=O)C(C)(c2ccc(C(=O)N3CCCC3)cc2)S1)c1ccc(F)cc1.
What is the InChIKey of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is BUZILYNNMFZUEV-NGMICRHFSA-N. The full InChI is InChI=1S/C23H24FN3O2S/c1-15(16-7-11-19(24)12-8-16)25-22-26-21(29)23(2,30-22)18-9-5-17(6-10-18)20(28)27-13-3-4-14-27/h5-12,15H,3-4,13-14H2,1-2H3,(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-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazolidin-4-one?
2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 425.53 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135611130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).