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

C25H22N2O2S — CID 135403891

IUPAC(5E)-2-(3-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1cccc(COc2ccc(/C=C3/S/C(=N\c4cccc(C)c4)NC3=O)cc2)c1
InChIInChI=1S/C25H22N2O2S/c1-17-5-3-7-20(13-17)16-29-22-11-9-19(10-12-22)15-23-24(28)27-25(30-23)26-21-8-4-6-18(2)14-21/h3-15H,16H2,1-2H3,(H,26,27,28)/b23-15+
InChIKeyBIXQGCZPMWIDGP-HZHRSRAPSA-N
MW414.53 g/mol
LogP5.77
Rot. Bonds5

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

(5E)-2-(3-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135403891) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is (5E)-2-(3-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(3-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID135403891
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name(5E)-2-(3-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1cccc(COc2ccc(/C=C3/S/C(=N\c4cccc(C)c4)NC3=O)cc2)c1
InChIInChI=1S/C25H22N2O2S/c1-17-5-3-7-20(13-17)16-29-22-11-9-19(10-12-22)15-23-24(28)27-25(30-23)26-21-8-4-6-18(2)14-21/h3-15H,16H2,1-2H3,(H,26,27,28)/b23-15+
InChIKeyBIXQGCZPMWIDGP-HZHRSRAPSA-N
XLogP5.77
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-2-(4-ethoxyphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137139474
(5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137131347
(5Z)-2-(3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137120643
(5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135592707
(5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135721457
N-[(5Z)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131234
(5E)-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139248
5-benzylidene-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135516156
(5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137050900
(5Z)-2-phenylimino-5-[[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137035916
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135617916
(5Z)-2-(4-hydroxyphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135563045

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(3-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(3-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 135403891) is (5E)-2-(3-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(3-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(3-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is Cc1cccc(COc2ccc(/C=C3/S/C(=N\c4cccc(C)c4)NC3=O)cc2)c1.
What is the InChIKey of (5E)-2-(3-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is BIXQGCZPMWIDGP-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-17-5-3-7-20(13-17)16-29-22-11-9-19(10-12-22)15-23-24(28)27-25(30-23)26-21-8-4-6-18(2)14-21/h3-15H,16H2,1-2H3,(H,26,27,28)/b23-15+.
What are the key properties of (5E)-2-(3-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(3-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 414.53 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(3-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135403891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).