ethyl 2-[3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C17H19FN2O4S — CID 4603742

IUPACethyl 2-[3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C=C1SCC(=O)N1CC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C17H19FN2O4S/c1-2-24-17(23)9-16-20(15(22)11-25-16)10-14(21)19-8-7-12-3-5-13(18)6-4-12/h3-6,9H,2,7-8,10-11H2,1H3,(H,19,21)
InChIKeyYJEQLIANJSUVDJ-UHFFFAOYSA-N
MW366.41 g/mol
LogP1.46
Rot. Bonds7

About ethyl 2-[3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl 2-[3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 4603742) has the molecular formula C17H19FN2O4S and a molecular weight of 366.41 g/mol. Its IUPAC name is ethyl 2-[3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID4603742
Molecular FormulaC17H19FN2O4S
Molecular Weight366.41 g/mol
Exact Mass366.10
IUPAC Nameethyl 2-[3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C=C1SCC(=O)N1CC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C17H19FN2O4S/c1-2-24-17(23)9-16-20(15(22)11-25-16)10-14(21)19-8-7-12-3-5-13(18)6-4-12/h3-6,9H,2,7-8,10-11H2,1H3,(H,19,21)
InChIKeyYJEQLIANJSUVDJ-UHFFFAOYSA-N
XLogP1.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate with MolForge

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Related Compounds

ethyl (2Z)-2-[3-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2695332
ethyl (2Z)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2115462
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-[4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 6296120
ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 5794943
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
Prop-2-enyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate
CID 18781989
prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoate
CID 118517995
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl 2-[3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 4603742) is ethyl 2-[3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl 2-[3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)C=C1SCC(=O)N1CC(=O)NCCc1ccc(F)cc1.
What is the InChIKey of ethyl 2-[3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is YJEQLIANJSUVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4S/c1-2-24-17(23)9-16-20(15(22)11-25-16)10-14(21)19-8-7-12-3-5-13(18)6-4-12/h3-6,9H,2,7-8,10-11H2,1H3,(H,19,21).
What are the key properties of ethyl 2-[3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl 2-[3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 366.41 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 4603742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).