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

C23H26N2O3S — CID 135501558

IUPACethyl 4-[[2-(4-butylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
SMILESCCCCc1ccc(/N=C2\NC(=O)C(Cc3ccc(C(=O)OCC)cc3)S2)cc1
InChIInChI=1S/C23H26N2O3S/c1-3-5-6-16-9-13-19(14-10-16)24-23-25-21(26)20(29-23)15-17-7-11-18(12-8-17)22(27)28-4-2/h7-14,20H,3-6,15H2,1-2H3,(H,24,25,26)
InChIKeyMAAPDDKVJSKJDN-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.67
Rot. Bonds8

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

ethyl 4-[[2-(4-butylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate (PubChem CID 135501558) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is ethyl 4-[[2-(4-butylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-butylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
PubChem CID135501558
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Nameethyl 4-[[2-(4-butylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
SMILESCCCCc1ccc(/N=C2\NC(=O)C(Cc3ccc(C(=O)OCC)cc3)S2)cc1
InChIInChI=1S/C23H26N2O3S/c1-3-5-6-16-9-13-19(14-10-16)24-23-25-21(26)20(29-23)15-17-7-11-18(12-8-17)22(27)28-4-2/h7-14,20H,3-6,15H2,1-2H3,(H,24,25,26)
InChIKeyMAAPDDKVJSKJDN-UHFFFAOYSA-N
XLogP4.67
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.67
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

5-[(4-butylphenyl)methyl]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135707373
5-[(4-chlorophenyl)methyl]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135707402
ethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135689425
2-(4-butylphenyl)imino-5-methyl-1,3-thiazolidin-4-one
CID 135523652
5-[(4-butylphenyl)methyl]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 135499121
2-(4-chlorophenyl)imino-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 135446671
(2E)-5-[(4-butylphenyl)methyl]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 135702273
ethyl 4-[[(2Z,5S)-4-oxo-2-[(Z)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]methyl]benzoate
CID 136772062
(5S)-5-benzyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135760231
ethyl 4-[[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
CID 135786792
ethyl 4-[[(2E)-2-(1-cyano-2-oxopropylidene)-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
CID 661729
2-(4-methylphenyl)imino-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135707347

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-butylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[2-(4-butylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate (CID 135501558) is ethyl 4-[[2-(4-butylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-butylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-butylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate is CCCCc1ccc(/N=C2\NC(=O)C(Cc3ccc(C(=O)OCC)cc3)S2)cc1.
What is the InChIKey of ethyl 4-[[2-(4-butylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
The InChIKey is MAAPDDKVJSKJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-3-5-6-16-9-13-19(14-10-16)24-23-25-21(26)20(29-23)15-17-7-11-18(12-8-17)22(27)28-4-2/h7-14,20H,3-6,15H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 4-[[2-(4-butylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
ethyl 4-[[2-(4-butylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate has a molecular weight of 410.54 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-butylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate is sourced from PubChem (CID 135501558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).