tert-butyl 2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate

C22H26N2O4S — CID 1103505

IUPACtert-butyl 2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C=NNC(=O)CSCc2ccccc2)cc1
InChIInChI=1S/C22H26N2O4S/c1-22(2,3)28-21(26)14-27-19-11-9-17(10-12-19)13-23-24-20(25)16-29-15-18-7-5-4-6-8-18/h4-13H,14-16H2,1-3H3,(H,24,25)
InChIKeyCIIISYOCWXMQBU-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.79
Rot. Bonds9

About tert-butyl 2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate

tert-butyl 2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 1103505) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is tert-butyl 2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID1103505
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Nametert-butyl 2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C=NNC(=O)CSCc2ccccc2)cc1
InChIInChI=1S/C22H26N2O4S/c1-22(2,3)28-21(26)14-27-19-11-9-17(10-12-19)13-23-24-20(25)16-29-15-18-7-5-4-6-8-18/h4-13H,14-16H2,1-3H3,(H,24,25)
InChIKeyCIIISYOCWXMQBU-UHFFFAOYSA-N
XLogP3.79
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.79
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-[(2-methylphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5131179
2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide
CID 1354200
tert-butyl 2-[4-[[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate
CID 1250167
2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 94849963
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 92663638
2-[(2-methylphenyl)methylsulfanyl]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6288693
2-[(3-bromophenyl)methylsulfanyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 2261303
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
2-[4-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 956205
2-(4-phenylmethoxyphenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4259945
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-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate (CID 1103505) is tert-butyl 2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(C=NNC(=O)CSCc2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is CIIISYOCWXMQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-22(2,3)28-21(26)14-27-19-11-9-17(10-12-19)13-23-24-20(25)16-29-15-18-7-5-4-6-8-18/h4-13H,14-16H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl 2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate?
tert-butyl 2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 414.53 g/mol, XLogP of 3.79, 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-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 1103505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).