ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate

C22H17F4NO3S — CID 6389138

IUPACethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1\s/c(=C/c2ccc(C(F)(F)F)cc2)c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H17F4NO3S/c1-2-30-20(28)12-19-27(13-15-5-9-17(23)10-6-15)21(29)18(31-19)11-14-3-7-16(8-4-14)22(24,25)26/h3-12H,2,13H2,1H3/b18-11+,19-12-
InChIKeyFZSYTJPUSLESRE-MZTKBTAGSA-N
MW451.44 g/mol
LogP3.29
Rot. Bonds5

About ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 6389138) has the molecular formula C22H17F4NO3S and a molecular weight of 451.44 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate
PubChem CID6389138
Molecular FormulaC22H17F4NO3S
Molecular Weight451.44 g/mol
Exact Mass451.09
IUPAC Nameethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1\s/c(=C/c2ccc(C(F)(F)F)cc2)c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H17F4NO3S/c1-2-30-20(28)12-19-27(13-15-5-9-17(23)10-6-15)21(29)18(31-19)11-14-3-7-16(8-4-14)22(24,25)26/h3-12H,2,13H2,1H3/b18-11+,19-12-
InChIKeyFZSYTJPUSLESRE-MZTKBTAGSA-N
XLogP3.29
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate (CID 6389138) is ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=c1\s/c(=C/c2ccc(C(F)(F)F)cc2)c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is FZSYTJPUSLESRE-MZTKBTAGSA-N. The full InChI is InChI=1S/C22H17F4NO3S/c1-2-30-20(28)12-19-27(13-15-5-9-17(23)10-6-15)21(29)18(31-19)11-14-3-7-16(8-4-14)22(24,25)26/h3-12H,2,13H2,1H3/b18-11+,19-12-.
What are the key properties of ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 451.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 6389138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).