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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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).