4-(benzylsulfanylmethyl)-N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]benzamide

C24H21N3O2S — CID 5345894

IUPAC4-(benzylsulfanylmethyl)-N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]benzamide
SMILESN#CCOc1ccc(/C=N/NC(=O)c2ccc(CSCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H21N3O2S/c25-14-15-29-23-12-8-19(9-13-23)16-26-27-24(28)22-10-6-21(7-11-22)18-30-17-20-4-2-1-3-5-20/h1-13,16H,15,17-18H2,(H,27,28)/b26-16+
InChIKeyCUDHGRQRGMHPTC-WGOQTCKBSA-N
MW415.52 g/mol
LogP4.79
Rot. Bonds9

About 4-(benzylsulfanylmethyl)-N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]benzamide

4-(benzylsulfanylmethyl)-N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]benzamide (PubChem CID 5345894) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-(benzylsulfanylmethyl)-N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-(benzylsulfanylmethyl)-N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]benzamide
PubChem CID5345894
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name4-(benzylsulfanylmethyl)-N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]benzamide
SMILESN#CCOc1ccc(/C=N/NC(=O)c2ccc(CSCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H21N3O2S/c25-14-15-29-23-12-8-19(9-13-23)16-26-27-24(28)22-10-6-21(7-11-22)18-30-17-20-4-2-1-3-5-20/h1-13,16H,15,17-18H2,(H,27,28)/b26-16+
InChIKeyCUDHGRQRGMHPTC-WGOQTCKBSA-N
XLogP4.79
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(cyanomethoxy)phenyl]methylideneamino]benzamide
CID 3960717
N-[(Z)-benzylideneamino]-4-phenylmethoxybenzamide
CID 5401763
4-methoxy-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 584913
4-chloro-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6117105
N-[(4-methylphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932926
N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 6887548
2-[4-[(Z)-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8518057
1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 9216612
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 573095
N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658826
N-(benzylideneamino)-4-[(4-bromophenyl)methoxy]benzamide
CID 171131767
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6046963

Frequently Asked Questions

What is the IUPAC name of 4-(benzylsulfanylmethyl)-N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]benzamide?
The IUPAC name of 4-(benzylsulfanylmethyl)-N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]benzamide (CID 5345894) is 4-(benzylsulfanylmethyl)-N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-(benzylsulfanylmethyl)-N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-(benzylsulfanylmethyl)-N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]benzamide is N#CCOc1ccc(/C=N/NC(=O)c2ccc(CSCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-(benzylsulfanylmethyl)-N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]benzamide?
The InChIKey is CUDHGRQRGMHPTC-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H21N3O2S/c25-14-15-29-23-12-8-19(9-13-23)16-26-27-24(28)22-10-6-21(7-11-22)18-30-17-20-4-2-1-3-5-20/h1-13,16H,15,17-18H2,(H,27,28)/b26-16+.
What are the key properties of 4-(benzylsulfanylmethyl)-N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]benzamide?
4-(benzylsulfanylmethyl)-N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]benzamide has a molecular weight of 415.52 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylsulfanylmethyl)-N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 5345894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).