4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile

C18H13N3O2S — CID 135868136

IUPAC4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
SMILESCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(C#N)cc3)S2)cc1
InChIInChI=1S/C18H13N3O2S/c1-23-15-8-6-14(7-9-15)20-18-21-17(22)16(24-18)10-12-2-4-13(11-19)5-3-12/h2-10H,1H3,(H,20,21,22)/b16-10+
InChIKeyYQDYIDRLLYGLGR-MHWRWJLKSA-N
MW335.39 g/mol
LogP3.46
Rot. Bonds3

About 4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile

4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile (PubChem CID 135868136) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
PubChem CID135868136
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
SMILESCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(C#N)cc3)S2)cc1
InChIInChI=1S/C18H13N3O2S/c1-23-15-8-6-14(7-9-15)20-18-21-17(22)16(24-18)10-12-2-4-13(11-19)5-3-12/h2-10H,1H3,(H,20,21,22)/b16-10+
InChIKeyYQDYIDRLLYGLGR-MHWRWJLKSA-N
XLogP3.46
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.46
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'}

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Related Compounds

4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 137166152
(5E)-2-(4-chlorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782250
2-(4-hydroxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135447185
4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzonitrile
CID 135521092
(5Z)-5-[(4-ethylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135563198
(5E)-2-(4-methoxyphenyl)imino-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135435591
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080290
(5Z)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137121234
[4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate
CID 137069755
(5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137050423
(5Z)-5-[(3-chlorophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137020566
(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135868134

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile (CID 135868136) is 4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(C#N)cc3)S2)cc1.
What is the InChIKey of 4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
The InChIKey is YQDYIDRLLYGLGR-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H13N3O2S/c1-23-15-8-6-14(7-9-15)20-18-21-17(22)16(24-18)10-12-2-4-13(11-19)5-3-12/h2-10H,1H3,(H,20,21,22)/b16-10+.
What are the key properties of 4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile has a molecular weight of 335.39 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is sourced from PubChem (CID 135868136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).