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

C22H23FN2O2S — CID 143468430

IUPAC2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[[4-(1-methoxyethenyl)phenyl]methyl]-5-methyl-1,3-thiazolidin-4-one
SMILESC=C(OC)c1ccc(CC2(C)S/C(=N\[C@@H](C)c3ccc(F)cc3)NC2=O)cc1
InChIInChI=1S/C22H23FN2O2S/c1-14(17-9-11-19(23)12-10-17)24-21-25-20(26)22(3,28-21)13-16-5-7-18(8-6-16)15(2)27-4/h5-12,14H,2,13H2,1,3-4H3,(H,24,25,26)/t14-,22?/m0/s1
InChIKeyFBFRQLYGCBGVAE-XLEXHMCLSA-N
MW398.50 g/mol
LogP4.72
Rot. Bonds6

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

2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[[4-(1-methoxyethenyl)phenyl]methyl]-5-methyl-1,3-thiazolidin-4-one (PubChem CID 143468430) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[[4-(1-methoxyethenyl)phenyl]methyl]-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[[4-(1-methoxyethenyl)phenyl]methyl]-5-methyl-1,3-thiazolidin-4-one
PubChem CID143468430
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC Name2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[[4-(1-methoxyethenyl)phenyl]methyl]-5-methyl-1,3-thiazolidin-4-one
SMILESC=C(OC)c1ccc(CC2(C)S/C(=N\[C@@H](C)c3ccc(F)cc3)NC2=O)cc1
InChIInChI=1S/C22H23FN2O2S/c1-14(17-9-11-19(23)12-10-17)24-21-25-20(26)22(3,28-21)13-16-5-7-18(8-6-16)15(2)27-4/h5-12,14H,2,13H2,1,3-4H3,(H,24,25,26)/t14-,22?/m0/s1
InChIKeyFBFRQLYGCBGVAE-XLEXHMCLSA-N
XLogP4.72
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(1-hydroxyethyl)-5-methyl-1,3-thiazolidin-4-one
CID 143147233
(5S)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
CID 135566449
methyl 4-[5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-4-oxo-1,3-thiazolidin-5-yl]benzoate
CID 143467947
5-[[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
CID 158311508
(5S)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-pyridin-2-yl-1,3-thiazolidin-4-one
CID 135989261
1-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]cyclopropane-1-carboxamide
CID 135556845
2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazolidin-4-one
CID 135989483
5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one
CID 135611108
5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one
CID 135611046
5-methyl-2-[(1R)-1-phenylethyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135513261
4-[(5S)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-1-methylcyclohepta-2,4-diene-1-carboxamide
CID 143468574
(5R)-5-methyl-5-propan-2-yl-2-[(1R)-1-pyridin-4-ylethyl]imino-1,3-thiazolidin-4-one
CID 135989340

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[[4-(1-methoxyethenyl)phenyl]methyl]-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[[4-(1-methoxyethenyl)phenyl]methyl]-5-methyl-1,3-thiazolidin-4-one (CID 143468430) is 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[[4-(1-methoxyethenyl)phenyl]methyl]-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[[4-(1-methoxyethenyl)phenyl]methyl]-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[[4-(1-methoxyethenyl)phenyl]methyl]-5-methyl-1,3-thiazolidin-4-one is C=C(OC)c1ccc(CC2(C)S/C(=N\[C@@H](C)c3ccc(F)cc3)NC2=O)cc1.
What is the InChIKey of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[[4-(1-methoxyethenyl)phenyl]methyl]-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is FBFRQLYGCBGVAE-XLEXHMCLSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c1-14(17-9-11-19(23)12-10-17)24-21-25-20(26)22(3,28-21)13-16-5-7-18(8-6-16)15(2)27-4/h5-12,14H,2,13H2,1,3-4H3,(H,24,25,26)/t14-,22?/m0/s1.
What are the key properties of 2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[[4-(1-methoxyethenyl)phenyl]methyl]-5-methyl-1,3-thiazolidin-4-one?
2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-[[4-(1-methoxyethenyl)phenyl]methyl]-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 398.50 g/mol, XLogP of 4.72, 6 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-[[4-(1-methoxyethenyl)phenyl]methyl]-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 143468430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).