tert-butyl 2-[4-[[[2-[(2-methylphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate

C23H28N2O4S — CID 5131179

IUPACtert-butyl 2-[4-[[[2-[(2-methylphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCc1ccccc1CSCC(=O)NN=Cc1ccc(OCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H28N2O4S/c1-17-7-5-6-8-19(17)15-30-16-21(26)25-24-13-18-9-11-20(12-10-18)28-14-22(27)29-23(2,3)4/h5-13H,14-16H2,1-4H3,(H,25,26)
InChIKeyVLXIYZYECXWUJP-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.10
Rot. Bonds9

About tert-butyl 2-[4-[[[2-[(2-methylphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate

tert-butyl 2-[4-[[[2-[(2-methylphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 5131179) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is tert-butyl 2-[4-[[[2-[(2-methylphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[[2-[(2-methylphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID5131179
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Nametert-butyl 2-[4-[[[2-[(2-methylphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCc1ccccc1CSCC(=O)NN=Cc1ccc(OCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H28N2O4S/c1-17-7-5-6-8-19(17)15-30-16-21(26)25-24-13-18-9-11-20(12-10-18)28-14-22(27)29-23(2,3)4/h5-13H,14-16H2,1-4H3,(H,25,26)
InChIKeyVLXIYZYECXWUJP-UHFFFAOYSA-N
XLogP4.10
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate
CID 1103505
2-[(2-methylphenyl)methylsulfanyl]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6288693
N-[(Z)-benzylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 5393530
tert-butyl 2-[4-[[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate
CID 1250167
N-[(4-fluorophenyl)methylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 758345
2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide
CID 1354200
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 5396407
tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126148037
2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 5029801
methyl 2-[4-[(Z)-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126127575
tert-butyl 2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3791292
tert-butyl 2-[4-[(Z)-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124535267

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[[2-[(2-methylphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[[[2-[(2-methylphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 5131179) is tert-butyl 2-[4-[[[2-[(2-methylphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[[2-[(2-methylphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[[[2-[(2-methylphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate is Cc1ccccc1CSCC(=O)NN=Cc1ccc(OCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[[2-[(2-methylphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is VLXIYZYECXWUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-17-7-5-6-8-19(17)15-30-16-21(26)25-24-13-18-9-11-20(12-10-18)28-14-22(27)29-23(2,3)4/h5-13H,14-16H2,1-4H3,(H,25,26).
What are the key properties of tert-butyl 2-[4-[[[2-[(2-methylphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
tert-butyl 2-[4-[[[2-[(2-methylphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 428.55 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[[2-[(2-methylphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 5131179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).