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

C22H19F3N2O4S2 — CID 2439567

IUPACethyl (2Z)-2-[(5Z)-4-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-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)NCc1cccs1
InChIInChI=1S/C22H19F3N2O4S2/c1-2-31-20(29)11-19-27(13-18(28)26-12-16-4-3-9-32-16)21(30)17(33-19)10-14-5-7-15(8-6-14)22(23,24)25/h3-11H,2,12-13H2,1H3,(H,26,28)/b17-10-,19-11-
InChIKeyXSLYBFNYODJWBD-QDTGDTQYSA-N
MW496.53 g/mol
LogP2.48
Rot. Bonds7

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

ethyl (2Z)-2-[(5Z)-4-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 2439567) has the molecular formula C22H19F3N2O4S2 and a molecular weight of 496.53 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5Z)-4-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(5Z)-4-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate
PubChem CID2439567
Molecular FormulaC22H19F3N2O4S2
Molecular Weight496.53 g/mol
Exact Mass496.07
IUPAC Nameethyl (2Z)-2-[(5Z)-4-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-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)NCc1cccs1
InChIInChI=1S/C22H19F3N2O4S2/c1-2-31-20(29)11-19-27(13-18(28)26-12-16-4-3-9-32-16)21(30)17(33-19)10-14-5-7-15(8-6-14)22(23,24)25/h3-11H,2,12-13H2,1H3,(H,26,28)/b17-10-,19-11-
InChIKeyXSLYBFNYODJWBD-QDTGDTQYSA-N
XLogP2.48
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(5Z)-4-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(5Z)-4-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate (CID 2439567) is ethyl (2Z)-2-[(5Z)-4-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(5Z)-4-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(5Z)-4-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-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)NCc1cccs1.
What is the InChIKey of ethyl (2Z)-2-[(5Z)-4-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is XSLYBFNYODJWBD-QDTGDTQYSA-N. The full InChI is InChI=1S/C22H19F3N2O4S2/c1-2-31-20(29)11-19-27(13-18(28)26-12-16-4-3-9-32-16)21(30)17(33-19)10-14-5-7-15(8-6-14)22(23,24)25/h3-11H,2,12-13H2,1H3,(H,26,28)/b17-10-,19-11-.
What are the key properties of ethyl (2Z)-2-[(5Z)-4-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[(5Z)-4-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 496.53 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(5Z)-4-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 2439567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).