2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-fluorobenzoate

C16H16FNO5S — CID 7503805

IUPAC2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-fluorobenzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1cccc(F)c1
InChIInChI=1S/C16H16FNO5S/c1-2-22-15(20)9-14-18(13(19)10-24-14)6-7-23-16(21)11-4-3-5-12(17)8-11/h3-5,8-9H,2,6-7,10H2,1H3/b14-9-
InChIKeyKIRRTHXDRHSEOW-ZROIWOOFSA-N
MW353.37 g/mol
LogP1.96
Rot. Bonds6

About 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-fluorobenzoate

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-fluorobenzoate (PubChem CID 7503805) has the molecular formula C16H16FNO5S and a molecular weight of 353.37 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-fluorobenzoate.

Molecular Properties

Compound Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-fluorobenzoate
PubChem CID7503805
Molecular FormulaC16H16FNO5S
Molecular Weight353.37 g/mol
Exact Mass353.07
IUPAC Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-fluorobenzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1cccc(F)c1
InChIInChI=1S/C16H16FNO5S/c1-2-22-15(20)9-14-18(13(19)10-24-14)6-7-23-16(21)11-4-3-5-12(17)8-11/h3-5,8-9H,2,6-7,10H2,1H3/b14-9-
InChIKeyKIRRTHXDRHSEOW-ZROIWOOFSA-N
XLogP1.96
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Oxopyrrolidin-1-yl)ethyl 2,4-difluorobenzoate
CID 2374862
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate
CID 7503813
methyl 4-{[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]methyl}benzoate
CID 2100486
methyl 4-{(E)-[3-(1-methoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}benzoate
CID 5737565
(Z)-2-morpholinoethyl 4-((3-methyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)benzoate
CID 6207188
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate
CID 6215600
Methyl 4-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]oxymethyl]benzoate
CID 8852225
[(E)-7-oxo-7-(2-sulfanylidene-1,3-thiazolidin-3-yl)hept-4-enyl] benzoate
CID 176436911
2-(2-Oxopyrrolidin-1-yl)ethyl 2-fluorobenzoate
CID 2375127
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-fluorobenzoate
CID 2512828
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523853
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2554898

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-fluorobenzoate?
The IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-fluorobenzoate (CID 7503805) is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-fluorobenzoate.
What is the SMILES notation for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-fluorobenzoate?
The canonical SMILES for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-fluorobenzoate is CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1cccc(F)c1.
What is the InChIKey of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-fluorobenzoate?
The InChIKey is KIRRTHXDRHSEOW-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H16FNO5S/c1-2-22-15(20)9-14-18(13(19)10-24-14)6-7-23-16(21)11-4-3-5-12(17)8-11/h3-5,8-9H,2,6-7,10H2,1H3/b14-9-.
What are the key properties of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-fluorobenzoate?
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-fluorobenzoate has a molecular weight of 353.37 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-fluorobenzoate is sourced from PubChem (CID 7503805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).