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

C24H22N4O5S — CID 135419640

IUPACN-[3-benzylsulfanyl-1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
SMILESO=C(NC(CSCc1ccccc1)C(=O)N/N=C/c1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22N4O5S/c29-21-12-6-17(7-13-21)14-25-27-24(31)22(16-34-15-18-4-2-1-3-5-18)26-23(30)19-8-10-20(11-9-19)28(32)33/h1-14,22,29H,15-16H2,(H,26,30)(H,27,31)/b25-14+
InChIKeyXQWIXGSJROBAPJ-AFUMVMLFSA-N
MW478.53 g/mol
LogP3.48
Rot. Bonds10

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

N-[3-benzylsulfanyl-1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide (PubChem CID 135419640) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is N-[3-benzylsulfanyl-1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-benzylsulfanyl-1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
PubChem CID135419640
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC NameN-[3-benzylsulfanyl-1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
SMILESO=C(NC(CSCc1ccccc1)C(=O)N/N=C/c1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22N4O5S/c29-21-12-6-17(7-13-21)14-25-27-24(31)22(16-34-15-18-4-2-1-3-5-18)26-23(30)19-8-10-20(11-9-19)28(32)33/h1-14,22,29H,15-16H2,(H,26,30)(H,27,31)/b25-14+
InChIKeyXQWIXGSJROBAPJ-AFUMVMLFSA-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_B(215)', '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-{1-[(benzylsulfanyl)methyl]-2-[2-(4-isopropoxybenzylidene)hydrazino]-2-oxoethyl}-4-nitrobenzamide
CID 9628928
N-(4-{N'-[(E)-(3-Hydroxyphenyl)methylidene]hydrazinecarbonyl}phenyl)-3-nitrobenzamide
CID 46496335
4-nitro-N-[1-oxidanylidene-1-[2-[(E)-(2-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]-3-(phenylmethylsulfanyl)propan-2-yl]benzamide
CID 135476883
N-[1-{[2-(4-hydroxybenzylidene)hydrazino]carbonyl}-2-(4-nitrophenyl)vinyl]benzamide
CID 135446673
N-[2-[2-[(E)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 135616988
Benzoic acid, 4-((4-nitrobenzoyl)amino)-, ((2-hydroxyphenyl)methylene)hydrazide
CID 135568456
(S)-2-Amino-4-((R)-1-(carboxymethylcarbamoyl)-2-{4-[(4-hydroxybenzoyl)hydrazonomethyl]-2-nitrophenylsulfanyl}ethylcarbamoyl)butyric acid
CID 45253937
N-(2-(2-(2-hydroxy-5-nitrobenzylidene)hydrazinyl)-1-(4-hydroxyphthalazin-1-yl)-2-oxoethyl)benzamide
CID 3609252
N-[3-benzylsulfanyl-1-oxo-1-[2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]propan-2-yl]-4-nitrobenzamide
CID 3635475
N-[3-benzylsulfanyl-1-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
CID 3933948
N-{(1Z)-3-[(2E)-2-(5-hydroxy-2-nitrobenzylidene)hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl}benzamide
CID 9600225
N-[1-[(benzylsulfanyl)methyl]-2-(2-{4-nitrobenzylidene}hydrazino)-2-oxoethyl]-4-nitrobenzamide
CID 9627314

Frequently Asked Questions

What is the IUPAC name of N-[3-benzylsulfanyl-1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[3-benzylsulfanyl-1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide (CID 135419640) is N-[3-benzylsulfanyl-1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-benzylsulfanyl-1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[3-benzylsulfanyl-1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide is O=C(NC(CSCc1ccccc1)C(=O)N/N=C/c1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-benzylsulfanyl-1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide?
The InChIKey is XQWIXGSJROBAPJ-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H22N4O5S/c29-21-12-6-17(7-13-21)14-25-27-24(31)22(16-34-15-18-4-2-1-3-5-18)26-23(30)19-8-10-20(11-9-19)28(32)33/h1-14,22,29H,15-16H2,(H,26,30)(H,27,31)/b25-14+.
What are the key properties of N-[3-benzylsulfanyl-1-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide?
N-[3-benzylsulfanyl-1-[(2E)-2-[(4-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-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 135419640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).