methyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate

C26H23N5O8S — CID 92905462

IUPACmethyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)[C@@H](CSCc2ccccc2)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H23N5O8S/c1-39-26(34)19-9-7-17(8-10-19)14-27-29-25(33)23(16-40-15-18-5-3-2-4-6-18)28-24(32)20-11-21(30(35)36)13-22(12-20)31(37)38/h2-14,23H,15-16H2,1H3,(H,28,32)(H,29,33)/b27-14-/t23-/m1/s1
InChIKeyFRUGKGBXDKPKLQ-YZYFAYFQSA-N
MW565.56 g/mol
LogP3.47
Rot. Bonds12

About methyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate

methyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate (PubChem CID 92905462) has the molecular formula C26H23N5O8S and a molecular weight of 565.56 g/mol. Its IUPAC name is methyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate
PubChem CID92905462
Molecular FormulaC26H23N5O8S
Molecular Weight565.56 g/mol
Exact Mass565.13
IUPAC Namemethyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)[C@@H](CSCc2ccccc2)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H23N5O8S/c1-39-26(34)19-9-7-17(8-10-19)14-27-29-25(33)23(16-40-15-18-5-3-2-4-6-18)28-24(32)20-11-21(30(35)36)13-22(12-20)31(37)38/h2-14,23H,15-16H2,1H3,(H,28,32)(H,29,33)/b27-14-/t23-/m1/s1
InChIKeyFRUGKGBXDKPKLQ-YZYFAYFQSA-N
XLogP3.47
TPSA183.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze methyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate with MolForge

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Related Compounds

N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 92905454
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-[3-benzylsulfanyl-1-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
CID 141317745
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
benzyl N-[3-hydroxy-1-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 4913816
N-[(2R)-3-(4-hydroxyphenyl)-1-oxo-1-[(2Z)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-3,5-dinitrobenzamide
CID 98046625
N-[(2R)-4-methyl-1-oxo-1-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]-3,5-dinitrobenzamide
CID 126021145
N-[(2S)-4-methyl-1-oxo-1-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]-3,5-dinitrobenzamide
CID 126021143
methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate
CID 1311432

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate (CID 92905462) is methyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N\NC(=O)[C@@H](CSCc2ccccc2)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of methyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate?
The InChIKey is FRUGKGBXDKPKLQ-YZYFAYFQSA-N. The full InChI is InChI=1S/C26H23N5O8S/c1-39-26(34)19-9-7-17(8-10-19)14-27-29-25(33)23(16-40-15-18-5-3-2-4-6-18)28-24(32)20-11-21(30(35)36)13-22(12-20)31(37)38/h2-14,23H,15-16H2,1H3,(H,28,32)(H,29,33)/b27-14-/t23-/m1/s1.
What are the key properties of methyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate?
methyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate has a molecular weight of 565.56 g/mol, XLogP of 3.47, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 92905462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).