methyl 2-[[2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

C24H25N3O5S — CID 2936755

IUPACmethyl 2-[[2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESC=CCN1C(=O)C(CC(=O)Nc2ccccc2C(=O)OC)S/C1=N\c1ccc(OCC)cc1
InChIInChI=1S/C24H25N3O5S/c1-4-14-27-22(29)20(33-24(27)25-16-10-12-17(13-11-16)32-5-2)15-21(28)26-19-9-7-6-8-18(19)23(30)31-3/h4,6-13,20H,1,5,14-15H2,2-3H3,(H,26,28)/b25-24-
InChIKeyPQPFDVXHSZZPRH-IZHYLOQSSA-N
MW467.55 g/mol
LogP4.02
Rot. Bonds9

About methyl 2-[[2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

methyl 2-[[2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 2936755) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is methyl 2-[[2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
PubChem CID2936755
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Namemethyl 2-[[2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESC=CCN1C(=O)C(CC(=O)Nc2ccccc2C(=O)OC)S/C1=N\c1ccc(OCC)cc1
InChIInChI=1S/C24H25N3O5S/c1-4-14-27-22(29)20(33-24(27)25-16-10-12-17(13-11-16)32-5-2)15-21(28)26-19-9-7-6-8-18(19)23(30)31-3/h4,6-13,20H,1,5,14-15H2,2-3H3,(H,26,28)/b25-24-
InChIKeyPQPFDVXHSZZPRH-IZHYLOQSSA-N
XLogP4.02
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-2-[(5R)-2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8715878
N-(2-fluorophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 7974369
2-[(5S)-2-(4-ethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 8715924
N-(2,4-dimethoxyphenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 1217959
2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 11836294
2-[2-(4-acetylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-ethylphenyl)acetamide
CID 3290366
2-[2-(4-ethoxyphenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 46802720
2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide
CID 1300289
N-(2-fluorophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 7974103
2-[(5S)-2-(2-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 8715992
2-[(5S)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide
CID 41140769
N-(4-ethoxyphenyl)-2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetamide
CID 21368527

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 2936755) is methyl 2-[[2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is C=CCN1C(=O)C(CC(=O)Nc2ccccc2C(=O)OC)S/C1=N\c1ccc(OCC)cc1.
What is the InChIKey of methyl 2-[[2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The InChIKey is PQPFDVXHSZZPRH-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-4-14-27-22(29)20(33-24(27)25-16-10-12-17(13-11-16)32-5-2)15-21(28)26-19-9-7-6-8-18(19)23(30)31-3/h4,6-13,20H,1,5,14-15H2,2-3H3,(H,26,28)/b25-24-.
What are the key properties of methyl 2-[[2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
methyl 2-[[2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 467.55 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 2936755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).