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

C24H22N4O6S — CID 135476883

IUPACN-[3-benzylsulfanyl-1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
SMILESO=C(NC(CSCc1ccccc1)C(=O)N/N=C/c1ccc(O)cc1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22N4O6S/c29-20-11-8-18(22(30)12-20)13-25-27-24(32)21(15-35-14-16-4-2-1-3-5-16)26-23(31)17-6-9-19(10-7-17)28(33)34/h1-13,21,29-30H,14-15H2,(H,26,31)(H,27,32)/b25-13+
InChIKeyKOCUHNADGOJUPA-DHRITJCHSA-N
MW494.53 g/mol
LogP3.19
Rot. Bonds10

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

N-[3-benzylsulfanyl-1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide (PubChem CID 135476883) has the molecular formula C24H22N4O6S and a molecular weight of 494.53 g/mol. Its IUPAC name is N-[3-benzylsulfanyl-1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-benzylsulfanyl-1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
PubChem CID135476883
Molecular FormulaC24H22N4O6S
Molecular Weight494.53 g/mol
Exact Mass494.13
IUPAC NameN-[3-benzylsulfanyl-1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
SMILESO=C(NC(CSCc1ccccc1)C(=O)N/N=C/c1ccc(O)cc1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22N4O6S/c29-20-11-8-18(22(30)12-20)13-25-27-24(32)21(15-35-14-16-4-2-1-3-5-16)26-23(31)17-6-9-19(10-7-17)28(33)34/h1-13,21,29-30H,14-15H2,(H,26,31)(H,27,32)/b25-13+
InChIKeyKOCUHNADGOJUPA-DHRITJCHSA-N
XLogP3.19
TPSA154.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

Analyze N-[3-benzylsulfanyl-1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-{1-[(benzylsulfanyl)methyl]-2-[2-(4-isopropoxybenzylidene)hydrazino]-2-oxoethyl}-4-nitrobenzamide
CID 9628928
N-(2-(4-nitrophenyl)-1-{[2-(2,3,4-trihydroxybenzylidene)hydrazino]carbonyl}vinyl)benzamide
CID 135446674
N-[1-{[2-(4-hydroxybenzylidene)hydrazino]carbonyl}-2-(4-nitrophenyl)vinyl]benzamide
CID 135446673
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-(2,4-dihydroxybenzylidene)hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl}benzamide
CID 135644436
N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide
CID 136014275
N-[(Z)-3-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 136161449
S-Benzyl-N2-(4-nitrobenzoyl)cysteine N'-(4-propoxybenzylidene)hydrazide
CID 9597049
S-Benzyl-N2-(4-nitrobenzoyl)cysteine N'-(4-hydroxybenzylidene)hydrazide
CID 135419640
N-[3-benzylsulfanyl-1-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
CID 141317745
N-[3-benzylsulfanyl-1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
CID 562804

Frequently Asked Questions

What is the IUPAC name of N-[3-benzylsulfanyl-1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[3-benzylsulfanyl-1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide (CID 135476883) is N-[3-benzylsulfanyl-1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-benzylsulfanyl-1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[3-benzylsulfanyl-1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide is O=C(NC(CSCc1ccccc1)C(=O)N/N=C/c1ccc(O)cc1O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-benzylsulfanyl-1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide?
The InChIKey is KOCUHNADGOJUPA-DHRITJCHSA-N. The full InChI is InChI=1S/C24H22N4O6S/c29-20-11-8-18(22(30)12-20)13-25-27-24(32)21(15-35-14-16-4-2-1-3-5-16)26-23(31)17-6-9-19(10-7-17)28(33)34/h1-13,21,29-30H,14-15H2,(H,26,31)(H,27,32)/b25-13+.
What are the key properties of N-[3-benzylsulfanyl-1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide?
N-[3-benzylsulfanyl-1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide has a molecular weight of 494.53 g/mol, XLogP of 3.19, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzylsulfanyl-1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 135476883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).