ethyl 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate

C25H20FNO3S — CID 86294183

IUPACethyl 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccccc3F)SC2c2ccccc2)cc1
InChIInChI=1S/C25H20FNO3S/c1-2-30-25(29)18-12-14-20(15-13-18)27-23(28)22(16-19-10-6-7-11-21(19)26)31-24(27)17-8-4-3-5-9-17/h3-16,24H,2H2,1H3/b22-16-
InChIKeyWJSGLPUGJHXGMU-JWGURIENSA-N
MW433.50 g/mol
LogP5.82
Rot. Bonds5

About ethyl 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate

ethyl 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate (PubChem CID 86294183) has the molecular formula C25H20FNO3S and a molecular weight of 433.50 g/mol. Its IUPAC name is ethyl 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate
PubChem CID86294183
Molecular FormulaC25H20FNO3S
Molecular Weight433.50 g/mol
Exact Mass433.11
IUPAC Nameethyl 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccccc3F)SC2c2ccccc2)cc1
InChIInChI=1S/C25H20FNO3S/c1-2-30-25(29)18-12-14-20(15-13-18)27-23(28)22(16-19-10-6-7-11-21(19)26)31-24(27)17-8-4-3-5-9-17/h3-16,24H,2H2,1H3/b22-16-
InChIKeyWJSGLPUGJHXGMU-JWGURIENSA-N
XLogP5.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate
CID 86294187
ethyl 4-[(2R,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 5437202
ethyl 1-(4-ethoxyphenyl)-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1142017
ethyl benzoate;toluene
CID 23150750
CID 158970570
CID 158970570
ethyl 4-[(3E)-2-(3-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108681960
ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1384013
ethyl 4-[4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108670228
ethyl 4-[2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 3851348
N-[4-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 6477601
ethyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-hydroxypiperidine-1-carboxylate
CID 167040213
ethyl 4-[3-[(Z)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
CID 58044873

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of ethyl 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate (CID 86294183) is ethyl 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccccc3F)SC2c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is WJSGLPUGJHXGMU-JWGURIENSA-N. The full InChI is InChI=1S/C25H20FNO3S/c1-2-30-25(29)18-12-14-20(15-13-18)27-23(28)22(16-19-10-6-7-11-21(19)26)31-24(27)17-8-4-3-5-9-17/h3-16,24H,2H2,1H3/b22-16-.
What are the key properties of ethyl 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate?
ethyl 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 433.50 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 86294183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).