[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate

C24H23N3O4S — CID 135558281

IUPAC[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
SMILESCc1ccc(SCCNC(=O)COC(=O)c2ccccc2/N=N/c2ccc(O)cc2)cc1
InChIInChI=1S/C24H23N3O4S/c1-17-6-12-20(13-7-17)32-15-14-25-23(29)16-31-24(30)21-4-2-3-5-22(21)27-26-18-8-10-19(28)11-9-18/h2-13,28H,14-16H2,1H3,(H,25,29)/b27-26+
InChIKeyJNZVAIFGZOJJKD-CYYJNZCTSA-N
MW449.53 g/mol
LogP5.18
Rot. Bonds9

About [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate (PubChem CID 135558281) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
PubChem CID135558281
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
SMILESCc1ccc(SCCNC(=O)COC(=O)c2ccccc2/N=N/c2ccc(O)cc2)cc1
InChIInChI=1S/C24H23N3O4S/c1-17-6-12-20(13-7-17)32-15-14-25-23(29)16-31-24(30)21-4-2-3-5-22(21)27-26-18-8-10-19(28)11-9-18/h2-13,28H,14-16H2,1H3,(H,25,29)/b27-26+
InChIKeyJNZVAIFGZOJJKD-CYYJNZCTSA-N
XLogP5.18
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 8935953
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878689
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7629918
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
CID 135677830
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 7630193
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate
CID 8860992
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8952460
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 8937377
N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxyacetamide
CID 3117798
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 7629041
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate
CID 7604677
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate
CID 7604433

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate?
The IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate (CID 135558281) is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate.
What is the SMILES notation for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate?
The canonical SMILES for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate is Cc1ccc(SCCNC(=O)COC(=O)c2ccccc2/N=N/c2ccc(O)cc2)cc1.
What is the InChIKey of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate?
The InChIKey is JNZVAIFGZOJJKD-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-17-6-12-20(13-7-17)32-15-14-25-23(29)16-31-24(30)21-4-2-3-5-22(21)27-26-18-8-10-19(28)11-9-18/h2-13,28H,14-16H2,1H3,(H,25,29)/b27-26+.
What are the key properties of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate?
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate has a molecular weight of 449.53 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 135558281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).