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

C19H22N4O4S — CID 1250167

IUPACtert-butyl 2-[4-[[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C=NNC(=O)CSc2ncccn2)cc1
InChIInChI=1S/C19H22N4O4S/c1-19(2,3)27-17(25)12-26-15-7-5-14(6-8-15)11-22-23-16(24)13-28-18-20-9-4-10-21-18/h4-11H,12-13H2,1-3H3,(H,23,24)
InChIKeyNLOCVIMDNNYCJC-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.44
Rot. Bonds8

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

tert-butyl 2-[4-[[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 1250167) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is tert-butyl 2-[4-[[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID1250167
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Nametert-butyl 2-[4-[[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C=NNC(=O)CSc2ncccn2)cc1
InChIInChI=1S/C19H22N4O4S/c1-19(2,3)27-17(25)12-26-15-7-5-14(6-8-15)11-22-23-16(24)13-28-18-20-9-4-10-21-18/h4-11H,12-13H2,1-3H3,(H,23,24)
InChIKeyNLOCVIMDNNYCJC-UHFFFAOYSA-N
XLogP2.44
TPSA102.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
tert-butyl 2-[4-[[[2-[(2-methylphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5131179
methyl 4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]benzoate
CID 5400623
N-[(E)-(4-bromophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
CID 6880658
N-[[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
CID 1278365
N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide
CID 27191296
tert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3937671
tert-butyl 2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3791292
tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126148037
2-(4-tert-butylphenoxy)-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 19173269
tert-butyl 2-[4-[(Z)-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124535267
methyl 2-[4-[(Z)-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126127575

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate (CID 1250167) is tert-butyl 2-[4-[[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(C=NNC(=O)CSc2ncccn2)cc1.
What is the InChIKey of tert-butyl 2-[4-[[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is NLOCVIMDNNYCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-19(2,3)27-17(25)12-26-15-7-5-14(6-8-15)11-22-23-16(24)13-28-18-20-9-4-10-21-18/h4-11H,12-13H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 2-[4-[[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate?
tert-butyl 2-[4-[[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 402.48 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 1250167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).