ethyl 4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate

C21H22N2O3S — CID 135521925

IUPACethyl 4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CC2S/C(=N/c3ccc(CC)cc3)NC2=O)cc1
InChIInChI=1S/C21H22N2O3S/c1-3-14-7-11-17(12-8-14)22-21-23-19(24)18(27-21)13-15-5-9-16(10-6-15)20(25)26-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,22,23,24)
InChIKeyOLJXSFICKXLSRJ-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.89
Rot. Bonds6

About ethyl 4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate

ethyl 4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate (PubChem CID 135521925) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is ethyl 4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
PubChem CID135521925
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Nameethyl 4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CC2S/C(=N/c3ccc(CC)cc3)NC2=O)cc1
InChIInChI=1S/C21H22N2O3S/c1-3-14-7-11-17(12-8-14)22-21-23-19(24)18(27-21)13-15-5-9-16(10-6-15)20(25)26-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,22,23,24)
InChIKeyOLJXSFICKXLSRJ-UHFFFAOYSA-N
XLogP3.89
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 135408405
CID 135408405
CID 135466633
CID 135466633
CID 2155112
CID 2155112
CID 135590907
CID 135590907
CID 4216167
CID 4216167
CID 2936328
CID 2936328
CID 2960437
CID 2960437
CID 135413741
CID 135413741
CID 145990307
CID 145990307
CID 135552477
CID 135552477
CID 3526930
CID 3526930
CID 135483410
CID 135483410

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate (CID 135521925) is ethyl 4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate is CCOC(=O)c1ccc(CC2S/C(=N/c3ccc(CC)cc3)NC2=O)cc1.
What is the InChIKey of ethyl 4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
The InChIKey is OLJXSFICKXLSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-3-14-7-11-17(12-8-14)22-21-23-19(24)18(27-21)13-15-5-9-16(10-6-15)20(25)26-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
ethyl 4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate has a molecular weight of 382.49 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate is sourced from PubChem (CID 135521925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).