N-[3-benzylsulfanyl-1-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide

C24H22N4O5S — CID 141317745

IUPACN-[3-benzylsulfanyl-1-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
SMILESO=C(NC(CSCc1ccccc1)C(=O)NN=Cc1ccccc1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22N4O5S/c29-22-9-5-4-8-19(22)14-25-27-24(31)21(16-34-15-17-6-2-1-3-7-17)26-23(30)18-10-12-20(13-11-18)28(32)33/h1-14,21,29H,15-16H2,(H,26,30)(H,27,31)
InChIKeyUQQMYXAGNWCUAE-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.48
Rot. Bonds10

About N-[3-benzylsulfanyl-1-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide

N-[3-benzylsulfanyl-1-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide (PubChem CID 141317745) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is N-[3-benzylsulfanyl-1-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-benzylsulfanyl-1-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
PubChem CID141317745
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC NameN-[3-benzylsulfanyl-1-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
SMILESO=C(NC(CSCc1ccccc1)C(=O)NN=Cc1ccccc1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22N4O5S/c29-22-9-5-4-8-19(22)14-25-27-24(31)21(16-34-15-17-6-2-1-3-7-17)26-23(30)18-10-12-20(13-11-18)28(32)33/h1-14,21,29H,15-16H2,(H,26,30)(H,27,31)
InChIKeyUQQMYXAGNWCUAE-UHFFFAOYSA-N
XLogP3.48
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-benzylsulfanyl-1-[2-[(3-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
CID 3901025
N-[3-benzylsulfanyl-1-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 4067915
N-[3-benzylsulfanyl-1-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 4127728
N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 92905454
methyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate
CID 92905462
N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
CID 42587723
N-[3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
CID 5368515
N-[(2S)-1-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 135479231
N-[(2S,3R)-1-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 137231638
N-[3-benzylsulfanyl-1-oxo-1-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-2-bromobenzamide
CID 171978962
N-[(E)-(2-chlorophenyl)methylideneamino]-4-nitrobenzamide
CID 7290572
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 3098486

Frequently Asked Questions

What is the IUPAC name of N-[3-benzylsulfanyl-1-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[3-benzylsulfanyl-1-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide (CID 141317745) is N-[3-benzylsulfanyl-1-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-benzylsulfanyl-1-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[3-benzylsulfanyl-1-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide is O=C(NC(CSCc1ccccc1)C(=O)NN=Cc1ccccc1O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-benzylsulfanyl-1-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide?
The InChIKey is UQQMYXAGNWCUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c29-22-9-5-4-8-19(22)14-25-27-24(31)21(16-34-15-17-6-2-1-3-7-17)26-23(30)18-10-12-20(13-11-18)28(32)33/h1-14,21,29H,15-16H2,(H,26,30)(H,27,31).
What are the key properties of N-[3-benzylsulfanyl-1-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide?
N-[3-benzylsulfanyl-1-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide has a molecular weight of 478.53 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzylsulfanyl-1-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 141317745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).