(5E)-3-benzyl-2-benzylimino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C25H22N2O3S — CID 1238599

IUPAC(5E)-3-benzyl-2-benzylimino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)ccc1O
InChIInChI=1S/C25H22N2O3S/c1-30-22-14-20(12-13-21(22)28)15-23-24(29)27(17-19-10-6-3-7-11-19)25(31-23)26-16-18-8-4-2-5-9-18/h2-15,28H,16-17H2,1H3/b23-15+,26-25-
InChIKeyYNYOPHJNYDOHFX-HUOZHCEOSA-N
MW430.53 g/mol
LogP5.07
Rot. Bonds6

About (5E)-3-benzyl-2-benzylimino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-3-benzyl-2-benzylimino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 1238599) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is (5E)-3-benzyl-2-benzylimino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-benzyl-2-benzylimino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID1238599
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name(5E)-3-benzyl-2-benzylimino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)ccc1O
InChIInChI=1S/C25H22N2O3S/c1-30-22-14-20(12-13-21(22)28)15-23-24(29)27(17-19-10-6-3-7-11-19)25(31-23)26-16-18-8-4-2-5-9-18/h2-15,28H,16-17H2,1H3/b23-15+,26-25-
InChIKeyYNYOPHJNYDOHFX-HUOZHCEOSA-N
XLogP5.07
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5E)-3-benzyl-2-benzylimino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 1238599) is (5E)-3-benzyl-2-benzylimino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-benzyl-2-benzylimino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-benzyl-2-benzylimino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)ccc1O.
What is the InChIKey of (5E)-3-benzyl-2-benzylimino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is YNYOPHJNYDOHFX-HUOZHCEOSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-30-22-14-20(12-13-21(22)28)15-23-24(29)27(17-19-10-6-3-7-11-19)25(31-23)26-16-18-8-4-2-5-9-18/h2-15,28H,16-17H2,1H3/b23-15+,26-25-.
What are the key properties of (5E)-3-benzyl-2-benzylimino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-3-benzyl-2-benzylimino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 430.53 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-2-benzylimino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 1238599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).