2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2,6-difluorobenzoate

C16H15F2NO5S — CID 7503778

IUPAC2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2,6-difluorobenzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1c(F)cccc1F
InChIInChI=1S/C16H15F2NO5S/c1-2-23-14(21)8-13-19(12(20)9-25-13)6-7-24-16(22)15-10(17)4-3-5-11(15)18/h3-5,8H,2,6-7,9H2,1H3/b13-8-
InChIKeySNUZKYVFYKETKH-JYRVWZFOSA-N
MW371.36 g/mol
LogP2.10
Rot. Bonds6

About 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2,6-difluorobenzoate

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2,6-difluorobenzoate (PubChem CID 7503778) has the molecular formula C16H15F2NO5S and a molecular weight of 371.36 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2,6-difluorobenzoate.

Molecular Properties

Compound Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2,6-difluorobenzoate
PubChem CID7503778
Molecular FormulaC16H15F2NO5S
Molecular Weight371.36 g/mol
Exact Mass371.06
IUPAC Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2,6-difluorobenzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1c(F)cccc1F
InChIInChI=1S/C16H15F2NO5S/c1-2-23-14(21)8-13-19(12(20)9-25-13)6-7-24-16(22)15-10(17)4-3-5-11(15)18/h3-5,8H,2,6-7,9H2,1H3/b13-8-
InChIKeySNUZKYVFYKETKH-JYRVWZFOSA-N
XLogP2.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.10
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
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
(2-Oxo-2-pyrrolidin-1-ylethyl) 2,6-difluorobenzoate
CID 17436298
[(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] 2,6-difluorobenzoate
CID 2515352
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2554898
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 6599918
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 6600440

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2,6-difluorobenzoate?
The IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2,6-difluorobenzoate (CID 7503778) is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2,6-difluorobenzoate.
What is the SMILES notation for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2,6-difluorobenzoate?
The canonical SMILES for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2,6-difluorobenzoate is CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1c(F)cccc1F.
What is the InChIKey of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2,6-difluorobenzoate?
The InChIKey is SNUZKYVFYKETKH-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H15F2NO5S/c1-2-23-14(21)8-13-19(12(20)9-25-13)6-7-24-16(22)15-10(17)4-3-5-11(15)18/h3-5,8H,2,6-7,9H2,1H3/b13-8-.
What are the key properties of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2,6-difluorobenzoate?
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2,6-difluorobenzoate has a molecular weight of 371.36 g/mol, XLogP of 2.10, 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 2,6-difluorobenzoate is sourced from PubChem (CID 7503778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).