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

C25H22N2O2S — CID 9484476

IUPAC(5E)-3-methyl-2-(4-methylphenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccccc4)cc3)C(=O)N2C)cc1
InChIInChI=1S/C25H22N2O2S/c1-18-8-12-21(13-9-18)26-25-27(2)24(28)23(30-25)16-19-10-14-22(15-11-19)29-17-20-6-4-3-5-7-20/h3-16H,17H2,1-2H3/b23-16+,26-25-
InChIKeyDYNDBHRADXNWPJ-OQNHBUHUSA-N
MW414.53 g/mol
LogP5.81
Rot. Bonds5

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

(5E)-3-methyl-2-(4-methylphenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 9484476) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is (5E)-3-methyl-2-(4-methylphenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-methyl-2-(4-methylphenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID9484476
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name(5E)-3-methyl-2-(4-methylphenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccccc4)cc3)C(=O)N2C)cc1
InChIInChI=1S/C25H22N2O2S/c1-18-8-12-21(13-9-18)26-25-27(2)24(28)23(30-25)16-19-10-14-22(15-11-19)29-17-20-6-4-3-5-7-20/h3-16H,17H2,1-2H3/b23-16+,26-25-
InChIKeyDYNDBHRADXNWPJ-OQNHBUHUSA-N
XLogP5.81
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.81
H-Bond Donors ≤ 50
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

ethyl 4-[[(5Z)-3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6208771
2-(4-ethylphenyl)imino-3-methyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 5178572
4-[[(5Z)-3-methyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208666
4-[[5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772148
methyl 3-[[3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3690645
(2E,5Z)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844210
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 8990796
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126247204
2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2185782
(5E)-2-(4-fluorophenyl)imino-3-methyl-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485861
(5E)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6380485
(5Z)-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 155552606

Frequently Asked Questions

What is the IUPAC name of (5E)-3-methyl-2-(4-methylphenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-methyl-2-(4-methylphenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 9484476) is (5E)-3-methyl-2-(4-methylphenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-methyl-2-(4-methylphenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-methyl-2-(4-methylphenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccccc4)cc3)C(=O)N2C)cc1.
What is the InChIKey of (5E)-3-methyl-2-(4-methylphenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is DYNDBHRADXNWPJ-OQNHBUHUSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-18-8-12-21(13-9-18)26-25-27(2)24(28)23(30-25)16-19-10-14-22(15-11-19)29-17-20-6-4-3-5-7-20/h3-16H,17H2,1-2H3/b23-16+,26-25-.
What are the key properties of (5E)-3-methyl-2-(4-methylphenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-3-methyl-2-(4-methylphenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 414.53 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-methyl-2-(4-methylphenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 9484476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).