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

C21H23F3N2O4S — CID 2484936

IUPACethyl (2Z)-2-[(5E)-3-[2-(2-methylpropylamino)-2-oxoethyl]-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)n1CC(=O)NCC(C)C
InChIInChI=1S/C21H23F3N2O4S/c1-4-30-19(28)10-18-26(12-17(27)25-11-13(2)3)20(29)16(31-18)9-14-5-7-15(8-6-14)21(22,23)24/h5-10,13H,4,11-12H2,1-3H3,(H,25,27)/b16-9+,18-10-
InChIKeyRUESKIQYKORKHH-FJFAKMIUSA-N
MW456.49 g/mol
LogP1.87
Rot. Bonds7

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

ethyl (2Z)-2-[(5E)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 2484936) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5E)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(5E)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate
PubChem CID2484936
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC Nameethyl (2Z)-2-[(5E)-3-[2-(2-methylpropylamino)-2-oxoethyl]-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)n1CC(=O)NCC(C)C
InChIInChI=1S/C21H23F3N2O4S/c1-4-30-19(28)10-18-26(12-17(27)25-11-13(2)3)20(29)16(31-18)9-14-5-7-15(8-6-14)21(22,23)24/h5-10,13H,4,11-12H2,1-3H3,(H,25,27)/b16-9+,18-10-
InChIKeyRUESKIQYKORKHH-FJFAKMIUSA-N
XLogP1.87
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2Z)-2-[(5E)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate with MolForge

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Related Compounds

ethyl (2Z)-2-[3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2491050
ethyl (2Z)-2-[3-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 15945443
ethyl (2Z)-2-[(5Z)-3-(2-amino-2-oxoethyl)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2541932
ethyl (2Z)-2-[(5Z)-3-(2-amino-2-oxoethyl)-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate
CID 2546885
ethyl (2Z)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2454042
ethyl (2Z)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2454046
ethyl (2Z)-2-[(5Z)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate
CID 2484931
ethyl (2E)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-2-ylidene]acetate
CID 2499861
ethyl (2Z)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-2-ylidene]acetate
CID 2499863
ethyl (2E)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-2-ylidene]acetate
CID 2499866
ethyl (2E)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2530581
ethyl (2Z)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2530584

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(5E)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(5E)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate (CID 2484936) is ethyl (2Z)-2-[(5E)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(5E)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(5E)-3-[2-(2-methylpropylamino)-2-oxoethyl]-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)n1CC(=O)NCC(C)C.
What is the InChIKey of ethyl (2Z)-2-[(5E)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is RUESKIQYKORKHH-FJFAKMIUSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-4-30-19(28)10-18-26(12-17(27)25-11-13(2)3)20(29)16(31-18)9-14-5-7-15(8-6-14)21(22,23)24/h5-10,13H,4,11-12H2,1-3H3,(H,25,27)/b16-9+,18-10-.
What are the key properties of ethyl (2Z)-2-[(5E)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[(5E)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 456.49 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(5E)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 2484936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).