2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-chloro-2-fluorobenzoate

C16H15ClFNO5S — CID 8625044

IUPAC2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-chloro-2-fluorobenzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C16H15ClFNO5S/c1-2-23-15(21)8-14-19(13(20)9-25-14)5-6-24-16(22)11-7-10(17)3-4-12(11)18/h3-4,7-8H,2,5-6,9H2,1H3/b14-8-
InChIKeyMUAYPJGPXWPAAS-ZSOIEALJSA-N
MW387.82 g/mol
LogP2.62
Rot. Bonds6

About 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-chloro-2-fluorobenzoate

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-chloro-2-fluorobenzoate (PubChem CID 8625044) has the molecular formula C16H15ClFNO5S and a molecular weight of 387.82 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-chloro-2-fluorobenzoate
PubChem CID8625044
Molecular FormulaC16H15ClFNO5S
Molecular Weight387.82 g/mol
Exact Mass387.03
IUPAC Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-chloro-2-fluorobenzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C16H15ClFNO5S/c1-2-23-15(21)8-14-19(13(20)9-25-14)5-6-24-16(22)11-7-10(17)3-4-12(11)18/h3-4,7-8H,2,5-6,9H2,1H3/b14-8-
InChIKeyMUAYPJGPXWPAAS-ZSOIEALJSA-N
XLogP2.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 52.62
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-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 2413592
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate
CID 7503813
2-(2-Oxopyrrolidin-1-yl)ethyl 3-chlorobenzoate
CID 2375154
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-4-fluorobenzoate
CID 7503734
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-4,5-difluorobenzoate
CID 7503766
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2,6-difluorobenzoate
CID 7503778
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2,4-difluorobenzoate
CID 7503801
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-fluorobenzoate
CID 7503805
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-6-fluorobenzoate
CID 7503833
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-fluorobenzoate
CID 8538211
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-fluorobenzoate
CID 8538325
[2-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620305

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-chloro-2-fluorobenzoate?
The IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-chloro-2-fluorobenzoate (CID 8625044) is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-chloro-2-fluorobenzoate.
What is the SMILES notation for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-chloro-2-fluorobenzoate?
The canonical SMILES for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-chloro-2-fluorobenzoate is CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1cc(Cl)ccc1F.
What is the InChIKey of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-chloro-2-fluorobenzoate?
The InChIKey is MUAYPJGPXWPAAS-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H15ClFNO5S/c1-2-23-15(21)8-14-19(13(20)9-25-14)5-6-24-16(22)11-7-10(17)3-4-12(11)18/h3-4,7-8H,2,5-6,9H2,1H3/b14-8-.
What are the key properties of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-chloro-2-fluorobenzoate?
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-chloro-2-fluorobenzoate has a molecular weight of 387.82 g/mol, XLogP of 2.62, 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 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 8625044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).