ethyl 4-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate

C23H26N2O5S — CID 93125737

IUPACethyl 4-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cccc([C@@H]2SCC(=O)N2c2ccc(OCC)cc2)c1
InChIInChI=1S/C23H26N2O5S/c1-3-29-19-10-8-18(9-11-19)25-21(27)15-31-23(25)16-6-5-7-17(14-16)24-20(26)12-13-22(28)30-4-2/h5-11,14,23H,3-4,12-13,15H2,1-2H3,(H,24,26)/t23-/m0/s1
InChIKeyYWURUVXZYJHJPP-QHCPKHFHSA-N
MW442.54 g/mol
LogP4.15
Rot. Bonds9

About ethyl 4-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate

ethyl 4-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate (PubChem CID 93125737) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is ethyl 4-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate
PubChem CID93125737
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Nameethyl 4-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cccc([C@@H]2SCC(=O)N2c2ccc(OCC)cc2)c1
InChIInChI=1S/C23H26N2O5S/c1-3-29-19-10-8-18(9-11-19)25-21(27)15-31-23(25)16-6-5-7-17(14-16)24-20(26)12-13-22(28)30-4-2/h5-11,14,23H,3-4,12-13,15H2,1-2H3,(H,24,26)/t23-/m0/s1
InChIKeyYWURUVXZYJHJPP-QHCPKHFHSA-N
XLogP4.15
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate with MolForge

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Related Compounds

ethyl 4-oxo-4-[3-[(2R)-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]anilino]butanoate
CID 93125069
ethyl 4-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate
CID 93125306
N-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methylbenzamide
CID 93125713
4-butoxy-N-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93125732
N-[3-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]furan-2-carboxamide
CID 46132672
N-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]methanesulfonamide
CID 93126000
2-(3-bromophenyl)-3-(4-ethoxyphenyl)-1,3-thiazolidin-4-one
CID 3288402
N-[3-[(2S)-3-(3,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenoxyacetamide
CID 93127994
N-[3-[3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-methoxyacetamide
CID 42805294
N-[4-[2-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 23958782
4-butoxy-N-[3-[(2S)-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93125878
ethyl 4-[4-[3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate
CID 42807132

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate (CID 93125737) is ethyl 4-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1cccc([C@@H]2SCC(=O)N2c2ccc(OCC)cc2)c1.
What is the InChIKey of ethyl 4-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate?
The InChIKey is YWURUVXZYJHJPP-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-3-29-19-10-8-18(9-11-19)25-21(27)15-31-23(25)16-6-5-7-17(14-16)24-20(26)12-13-22(28)30-4-2/h5-11,14,23H,3-4,12-13,15H2,1-2H3,(H,24,26)/t23-/m0/s1.
What are the key properties of ethyl 4-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate?
ethyl 4-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate has a molecular weight of 442.54 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate is sourced from PubChem (CID 93125737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).