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

C16H14ClF2NO5S — CID 7503766

IUPAC2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-4,5-difluorobenzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H14ClF2NO5S/c1-2-24-15(22)7-14-20(13(21)8-26-14)3-4-25-16(23)9-5-11(18)12(19)6-10(9)17/h5-7H,2-4,8H2,1H3/b14-7-
InChIKeyMSDKWZTWXMTPPW-AUWJEWJLSA-N
MW405.81 g/mol
LogP2.75
Rot. Bonds6

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

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-4,5-difluorobenzoate (PubChem CID 7503766) has the molecular formula C16H14ClF2NO5S and a molecular weight of 405.81 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-4,5-difluorobenzoate
PubChem CID7503766
Molecular FormulaC16H14ClF2NO5S
Molecular Weight405.81 g/mol
Exact Mass405.02
IUPAC Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-4,5-difluorobenzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H14ClF2NO5S/c1-2-24-15(22)7-14-20(13(21)8-26-14)3-4-25-16(23)9-5-11(18)12(19)6-10(9)17/h5-7H,2-4,8H2,1H3/b14-7-
InChIKeyMSDKWZTWXMTPPW-AUWJEWJLSA-N
XLogP2.75
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.81
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-Oxo-2-pyrrolidin-1-ylethyl) 2-chloro-4,5-difluorobenzoate
CID 2387444
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate
CID 7503813
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 3477043
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570235
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 6600609
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 2,6-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-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7699906
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7699909

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-chloro-4,5-difluorobenzoate?
The IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-4,5-difluorobenzoate (CID 7503766) is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-4,5-difluorobenzoate is CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-4,5-difluorobenzoate?
The InChIKey is MSDKWZTWXMTPPW-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H14ClF2NO5S/c1-2-24-15(22)7-14-20(13(21)8-26-14)3-4-25-16(23)9-5-11(18)12(19)6-10(9)17/h5-7H,2-4,8H2,1H3/b14-7-.
What are the key properties of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-4,5-difluorobenzoate?
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-4,5-difluorobenzoate has a molecular weight of 405.81 g/mol, XLogP of 2.75, 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-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 7503766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).