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

C26H26N4O5S — CID 3901025

IUPACN-[3-benzylsulfanyl-1-[2-[(3-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
SMILESCOc1cc(C=NNC(=O)C(CSCc2ccccc2)NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1C
InChIInChI=1S/C26H26N4O5S/c1-18-8-9-20(14-24(18)35-2)15-27-29-26(32)23(17-36-16-19-6-4-3-5-7-19)28-25(31)21-10-12-22(13-11-21)30(33)34/h3-15,23H,16-17H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyQOSNBZXXEWGYPU-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.09
Rot. Bonds11

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

N-[3-benzylsulfanyl-1-[2-[(3-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide (PubChem CID 3901025) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is N-[3-benzylsulfanyl-1-[2-[(3-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-benzylsulfanyl-1-[2-[(3-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
PubChem CID3901025
Molecular FormulaC26H26N4O5S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC NameN-[3-benzylsulfanyl-1-[2-[(3-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
SMILESCOc1cc(C=NNC(=O)C(CSCc2ccccc2)NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1C
InChIInChI=1S/C26H26N4O5S/c1-18-8-9-20(14-24(18)35-2)15-27-29-26(32)23(17-36-16-19-6-4-3-5-7-19)28-25(31)21-10-12-22(13-11-21)30(33)34/h3-15,23H,16-17H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyQOSNBZXXEWGYPU-UHFFFAOYSA-N
XLogP4.09
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

methyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate
CID 92905462
N-[3-benzylsulfanyl-1-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
CID 141317745
N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 92905454
N-[3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
CID 5368515
N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
CID 42587723
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-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 4595185
N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506601
[2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate
CID 3819834
N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 124541148

Frequently Asked Questions

What is the IUPAC name of N-[3-benzylsulfanyl-1-[2-[(3-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[3-benzylsulfanyl-1-[2-[(3-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide (CID 3901025) is N-[3-benzylsulfanyl-1-[2-[(3-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-benzylsulfanyl-1-[2-[(3-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[3-benzylsulfanyl-1-[2-[(3-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide is COc1cc(C=NNC(=O)C(CSCc2ccccc2)NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1C.
What is the InChIKey of N-[3-benzylsulfanyl-1-[2-[(3-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide?
The InChIKey is QOSNBZXXEWGYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-18-8-9-20(14-24(18)35-2)15-27-29-26(32)23(17-36-16-19-6-4-3-5-7-19)28-25(31)21-10-12-22(13-11-21)30(33)34/h3-15,23H,16-17H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of N-[3-benzylsulfanyl-1-[2-[(3-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide?
N-[3-benzylsulfanyl-1-[2-[(3-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide has a molecular weight of 506.58 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzylsulfanyl-1-[2-[(3-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 3901025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).