ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate

C11H13F3N2O4S — CID 7667840

IUPACethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CC(=O)NCC(F)(F)F
InChIInChI=1S/C11H13F3N2O4S/c1-2-20-10(19)3-9-16(8(18)5-21-9)4-7(17)15-6-11(12,13)14/h3H,2,4-6H2,1H3,(H,15,17)/b9-3-
InChIKeyTVBSYPWYKPITJL-OQFOIZHKSA-N
MW326.30 g/mol
LogP0.64
Rot. Bonds5

About ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 7667840) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
PubChem CID7667840
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Nameethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CC(=O)NCC(F)(F)F
InChIInChI=1S/C11H13F3N2O4S/c1-2-20-10(19)3-9-16(8(18)5-21-9)4-7(17)15-6-11(12,13)14/h3H,2,4-6H2,1H3,(H,15,17)/b9-3-
InChIKeyTVBSYPWYKPITJL-OQFOIZHKSA-N
XLogP0.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(propylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 7667813
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate
CID 7986332
ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 7667719
ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 7667714
ethyl (2Z)-2-[3-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 7667736
ethyl (2E)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2115461
ethyl (2E)-2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2435455
ethyl (2E)-2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2435449
ethyl (2E)-2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2401370
ethyl (2Z)-2-[3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 8850994
ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 6296120
ethyl (2Z)-2-[3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 30009341

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate (CID 7667840) is ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NCC(F)(F)F.
What is the InChIKey of ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is TVBSYPWYKPITJL-OQFOIZHKSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c1-2-20-10(19)3-9-16(8(18)5-21-9)4-7(17)15-6-11(12,13)14/h3H,2,4-6H2,1H3,(H,15,17)/b9-3-.
What are the key properties of ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 326.30 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 7667840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).