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

C25H20ClNO3S — CID 86294187

IUPACethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(Cl)cc3)SC2c2ccccc2)cc1
InChIInChI=1S/C25H20ClNO3S/c1-2-30-25(29)19-10-14-21(15-11-19)27-23(28)22(16-17-8-12-20(26)13-9-17)31-24(27)18-6-4-3-5-7-18/h3-16,24H,2H2,1H3/b22-16-
InChIKeyYPUJCKHERRTEST-JWGURIENSA-N
MW449.96 g/mol
LogP6.34
Rot. Bonds5

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

ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate (PubChem CID 86294187) has the molecular formula C25H20ClNO3S and a molecular weight of 449.96 g/mol. Its IUPAC name is ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate
PubChem CID86294187
Molecular FormulaC25H20ClNO3S
Molecular Weight449.96 g/mol
Exact Mass449.09
IUPAC Nameethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(Cl)cc3)SC2c2ccccc2)cc1
InChIInChI=1S/C25H20ClNO3S/c1-2-30-25(29)19-10-14-21(15-11-19)27-23(28)22(16-17-8-12-20(26)13-9-17)31-24(27)18-6-4-3-5-7-18/h3-16,24H,2H2,1H3/b22-16-
InChIKeyYPUJCKHERRTEST-JWGURIENSA-N
XLogP6.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 56.34
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-[(2-fluorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate
CID 86294183
(2R,5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 40850940
(2S,5E)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 40871901
(2S,5E)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 40871906
ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713903
(5E)-3-(4-chlorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
CID 5470253
ethyl 4-[(3S)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98145217
ethyl 4-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5293534
ethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate
CID 5298471
ethyl 4-[(2R,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 5437202
4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 3781826
N-[4-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 6477601

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate (CID 86294187) is ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(Cl)cc3)SC2c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is YPUJCKHERRTEST-JWGURIENSA-N. The full InChI is InChI=1S/C25H20ClNO3S/c1-2-30-25(29)19-10-14-21(15-11-19)27-23(28)22(16-17-8-12-20(26)13-9-17)31-24(27)18-6-4-3-5-7-18/h3-16,24H,2H2,1H3/b22-16-.
What are the key properties of ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate?
ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 449.96 g/mol, XLogP of 6.34, 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-[(4-chlorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 86294187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).