4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]benzamide

C26H22N4O3S — CID 3960717

IUPAC4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]benzamide
SMILESN#CCOc1ccc(C=NNC(=O)c2ccc(C3SCC(=O)N3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C26H22N4O3S/c27-14-15-33-23-12-6-19(7-13-23)16-28-29-25(32)21-8-10-22(11-9-21)26-30(24(31)18-34-26)17-20-4-2-1-3-5-20/h1-13,16,26H,15,17-18H2,(H,29,32)
InChIKeyXVGBPXWBAKQFPI-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.13
Rot. Bonds8

About 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]benzamide

4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]benzamide (PubChem CID 3960717) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]benzamide
PubChem CID3960717
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Name4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]benzamide
SMILESN#CCOc1ccc(C=NNC(=O)c2ccc(C3SCC(=O)N3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C26H22N4O3S/c27-14-15-33-23-12-6-19(7-13-23)16-28-29-25(32)21-8-10-22(11-9-21)26-30(24(31)18-34-26)17-20-4-2-1-3-5-20/h1-13,16,26H,15,17-18H2,(H,29,32)
InChIKeyXVGBPXWBAKQFPI-UHFFFAOYSA-N
XLogP4.13
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.13
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-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide
CID 3813867
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 124535004
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(4-nitrophenyl)methylideneamino]benzamide
CID 2857217
4-(benzylsulfanylmethyl)-N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]benzamide
CID 5345894
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 3494602
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 137077928
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)benzamide
CID 3504051
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide
CID 40591599
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide
CID 98103014
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 94019723
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]benzamide
CID 92675049
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 40840189

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]benzamide?
The IUPAC name of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]benzamide (CID 3960717) is 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]benzamide is N#CCOc1ccc(C=NNC(=O)c2ccc(C3SCC(=O)N3Cc3ccccc3)cc2)cc1.
What is the InChIKey of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]benzamide?
The InChIKey is XVGBPXWBAKQFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c27-14-15-33-23-12-6-19(7-13-23)16-28-29-25(32)21-8-10-22(11-9-21)26-30(24(31)18-34-26)17-20-4-2-1-3-5-20/h1-13,16,26H,15,17-18H2,(H,29,32).
What are the key properties of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]benzamide?
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]benzamide has a molecular weight of 470.55 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 3960717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).