(5E)-5-[(4-octoxyphenyl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one

C23H27N3O2S — CID 135441142

IUPAC(5E)-5-[(4-octoxyphenyl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
SMILESCCCCCCCCOc1ccc(/C=C2/S/C(=N\c3cccnc3)NC2=O)cc1
InChIInChI=1S/C23H27N3O2S/c1-2-3-4-5-6-7-15-28-20-12-10-18(11-13-20)16-21-22(27)26-23(29-21)25-19-9-8-14-24-17-19/h8-14,16-17H,2-7,15H2,1H3,(H,25,26,27)/b21-16+
InChIKeyJHGVJRIBVWUOGT-LTGZKZEYSA-N
MW409.56 g/mol
LogP5.71
Rot. Bonds10

About (5E)-5-[(4-octoxyphenyl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one

(5E)-5-[(4-octoxyphenyl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one (PubChem CID 135441142) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is (5E)-5-[(4-octoxyphenyl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-octoxyphenyl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
PubChem CID135441142
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name(5E)-5-[(4-octoxyphenyl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
SMILESCCCCCCCCOc1ccc(/C=C2/S/C(=N\c3cccnc3)NC2=O)cc1
InChIInChI=1S/C23H27N3O2S/c1-2-3-4-5-6-7-15-28-20-12-10-18(11-13-20)16-21-22(27)26-23(29-21)25-19-9-8-14-24-17-19/h8-14,16-17H,2-7,15H2,1H3,(H,25,26,27)/b21-16+
InChIKeyJHGVJRIBVWUOGT-LTGZKZEYSA-N
XLogP5.71
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(4-octoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135400669
(5E)-2-(3-chlorophenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135535295
2-(2-methylphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135416660
(5Z)-2-(4-ethoxyphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135844663
2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135526303
5-[(4-ethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135420449
methyl 4-[(Z)-(4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135529543
2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135527661
5-benzylidene-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486653
(5Z)-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946619
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137045260
(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135563230

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-octoxyphenyl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-octoxyphenyl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one (CID 135441142) is (5E)-5-[(4-octoxyphenyl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-octoxyphenyl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-octoxyphenyl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one is CCCCCCCCOc1ccc(/C=C2/S/C(=N\c3cccnc3)NC2=O)cc1.
What is the InChIKey of (5E)-5-[(4-octoxyphenyl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?
The InChIKey is JHGVJRIBVWUOGT-LTGZKZEYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-2-3-4-5-6-7-15-28-20-12-10-18(11-13-20)16-21-22(27)26-23(29-21)25-19-9-8-14-24-17-19/h8-14,16-17H,2-7,15H2,1H3,(H,25,26,27)/b21-16+.
What are the key properties of (5E)-5-[(4-octoxyphenyl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?
(5E)-5-[(4-octoxyphenyl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one has a molecular weight of 409.56 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-octoxyphenyl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135441142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).