2-(2-methylphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C25H30N2O2S — CID 135416660

IUPAC2-(2-methylphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCCCCCCOc1ccc(C=C2S/C(=N\c3ccccc3C)NC2=O)cc1
InChIInChI=1S/C25H30N2O2S/c1-3-4-5-6-7-10-17-29-21-15-13-20(14-16-21)18-23-24(28)27-25(30-23)26-22-12-9-8-11-19(22)2/h8-9,11-16,18H,3-7,10,17H2,1-2H3,(H,26,27,28)
InChIKeyVMLHBQPDBIJSJV-UHFFFAOYSA-N
MW422.59 g/mol
LogP6.63
Rot. Bonds10

About 2-(2-methylphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one

2-(2-methylphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135416660) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is 2-(2-methylphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(2-methylphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135416660
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC Name2-(2-methylphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCCCCCCOc1ccc(C=C2S/C(=N\c3ccccc3C)NC2=O)cc1
InChIInChI=1S/C25H30N2O2S/c1-3-4-5-6-7-10-17-29-21-15-13-20(14-16-21)18-23-24(28)27-25(30-23)26-22-12-9-8-11-19(22)2/h8-9,11-16,18H,3-7,10,17H2,1-2H3,(H,26,27,28)
InChIKeyVMLHBQPDBIJSJV-UHFFFAOYSA-N
XLogP6.63
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135526303
5-[(4-octoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135400669
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137045260
(5Z)-2-(2-fluorophenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137162394
(5E)-2-(3-chlorophenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135535295
(5E)-5-[(4-octoxyphenyl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 135441142
(5Z)-5-benzylidene-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135676533
2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135527661
(5Z)-2-(2-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135490206
2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135523492
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135708558
5-[(4-ethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135420449

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(2-methylphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 135416660) is 2-(2-methylphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(2-methylphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(2-methylphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCCCCCCCOc1ccc(C=C2S/C(=N\c3ccccc3C)NC2=O)cc1.
What is the InChIKey of 2-(2-methylphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is VMLHBQPDBIJSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-3-4-5-6-7-10-17-29-21-15-13-20(14-16-21)18-23-24(28)27-25(30-23)26-22-12-9-8-11-19(22)2/h8-9,11-16,18H,3-7,10,17H2,1-2H3,(H,26,27,28).
What are the key properties of 2-(2-methylphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
2-(2-methylphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 422.59 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135416660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).