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

C16H15ClFNO5S — CID 7503833

IUPAC2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-6-fluorobenzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C16H15ClFNO5S/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-
InChIKeyISBFIRGXTUBCNQ-JYRVWZFOSA-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 2-chloro-6-fluorobenzoate

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-6-fluorobenzoate (PubChem CID 7503833) 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 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-6-fluorobenzoate
PubChem CID7503833
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 2-chloro-6-fluorobenzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C16H15ClFNO5S/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-
InChIKeyISBFIRGXTUBCNQ-JYRVWZFOSA-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-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-chloro-2-hydroxybenzoate
CID 7503758
2-[(2E)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate
CID 92934188
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(hydroxymethyl)benzoate
CID 7631339
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-methoxybenzoate
CID 7503824
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-naphthalen-1-ylacetate
CID 7503846
ethyl (2Z)-2-[3-[2-(2-fluorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 6212805
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-oxochromene-2-carboxylate
CID 7614760
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820490
ethyl (2Z)-2-[3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 8850994
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-4-nitrobenzoate
CID 8538296
ethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2081020
propyl 2-chloro-6-fluorobenzoate
CID 43389524

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-6-fluorobenzoate?
The IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-6-fluorobenzoate (CID 7503833) is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-6-fluorobenzoate.
What is the SMILES notation for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-6-fluorobenzoate?
The canonical SMILES for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-6-fluorobenzoate is CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1c(F)cccc1Cl.
What is the InChIKey of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-6-fluorobenzoate?
The InChIKey is ISBFIRGXTUBCNQ-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H15ClFNO5S/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-chloro-6-fluorobenzoate?
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-6-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 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 7503833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).