4-[[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile

C18H14N4O2S — CID 168574061

IUPAC4-[[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2cccc(C=NN=C3NC(=O)CS3)c2)cc1
InChIInChI=1S/C18H14N4O2S/c19-9-13-4-6-14(7-5-13)11-24-16-3-1-2-15(8-16)10-20-22-18-21-17(23)12-25-18/h1-8,10H,11-12H2,(H,21,22,23)
InChIKeyKWJSLTLHFYMOGB-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.69
Rot. Bonds5

About 4-[[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile

4-[[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 168574061) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-[[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
PubChem CID168574061
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name4-[[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2cccc(C=NN=C3NC(=O)CS3)c2)cc1
InChIInChI=1S/C18H14N4O2S/c19-9-13-4-6-14(7-5-13)11-24-16-3-1-2-15(8-16)10-20-22-18-21-17(23)12-25-18/h1-8,10H,11-12H2,(H,21,22,23)
InChIKeyKWJSLTLHFYMOGB-UHFFFAOYSA-N
XLogP2.69
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]benzonitrile
CID 135659492
2-[[3-(methoxymethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574514
2-[[3-(2-methoxyethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576478
2-[2-[[3-[(4-cyanophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620413
2-[[3-(1,3-dioxolan-2-ylmethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574260
2-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 172929682
2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168573973
(2Z)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135926222
(2E)-2-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135641776
2-[[3-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574089
methyl 4-[3-[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propoxy]benzoate
CID 168574877
2-[[4-[(2,6-difluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574188

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile (CID 168574061) is 4-[[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2cccc(C=NN=C3NC(=O)CS3)c2)cc1.
What is the InChIKey of 4-[[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is KWJSLTLHFYMOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c19-9-13-4-6-14(7-5-13)11-24-16-3-1-2-15(8-16)10-20-22-18-21-17(23)12-25-18/h1-8,10H,11-12H2,(H,21,22,23).
What are the key properties of 4-[[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
4-[[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 350.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 168574061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).