[1-[tert-butyl(dimethyl)silyl]-3-(ethanethioylamino)-4-oxo-3-phenylazetidin-2-yl] acetate

C19H28N2O3SSi — CID 19697095

IUPAC[1-[tert-butyl(dimethyl)silyl]-3-(ethanethioylamino)-4-oxo-3-phenylazetidin-2-yl] acetate
SMILESCC(=O)OC1N([Si](C)(C)C(C)(C)C)C(=O)C1(NC(C)=S)c1ccccc1
InChIInChI=1S/C19H28N2O3SSi/c1-13(25)20-19(15-11-9-8-10-12-15)16(23)21(17(19)24-14(2)22)26(6,7)18(3,4)5/h8-12,17H,1-7H3,(H,20,25)
InChIKeyDBNGIIFLOZXNJR-UHFFFAOYSA-N
MW392.60 g/mol
LogP3.56
Rot. Bonds4

About [1-[tert-butyl(dimethyl)silyl]-3-(ethanethioylamino)-4-oxo-3-phenylazetidin-2-yl] acetate

[1-[tert-butyl(dimethyl)silyl]-3-(ethanethioylamino)-4-oxo-3-phenylazetidin-2-yl] acetate (PubChem CID 19697095) has the molecular formula C19H28N2O3SSi and a molecular weight of 392.60 g/mol. Its IUPAC name is [1-[tert-butyl(dimethyl)silyl]-3-(ethanethioylamino)-4-oxo-3-phenylazetidin-2-yl] acetate.

Molecular Properties

Compound Name[1-[tert-butyl(dimethyl)silyl]-3-(ethanethioylamino)-4-oxo-3-phenylazetidin-2-yl] acetate
PubChem CID19697095
Molecular FormulaC19H28N2O3SSi
Molecular Weight392.60 g/mol
Exact Mass392.16
IUPAC Name[1-[tert-butyl(dimethyl)silyl]-3-(ethanethioylamino)-4-oxo-3-phenylazetidin-2-yl] acetate
SMILESCC(=O)OC1N([Si](C)(C)C(C)(C)C)C(=O)C1(NC(C)=S)c1ccccc1
InChIInChI=1S/C19H28N2O3SSi/c1-13(25)20-19(15-11-9-8-10-12-15)16(23)21(17(19)24-14(2)22)26(6,7)18(3,4)5/h8-12,17H,1-7H3,(H,20,25)
InChIKeyDBNGIIFLOZXNJR-UHFFFAOYSA-N
XLogP3.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.60
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-1-tert-butyl-3-dimethylsilyl-4-oxo-3-[(2-phenylethanethioyl)amino]azetidin-2-yl] acetate
CID 173328733
[(2S,3S)-3-amino-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-2-yl] acetate
CID 54259413
1,3-bis[tert-butyl(dimethyl)silyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 91744808
[1,3-bis[tert-butyl(dimethyl)silyl]-2-methylbenzimidazol-2-yl]carbamic acid
CID 70534673
(3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[(2R)-1-methoxy-4-oxoazetidine-2-carbonyl]-4-tritylsulfanylazetidin-2-one
CID 70439521
benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]carbamate
CID 15339572
[(2S,3R,5S)-2-methyl-5-(2-phenylsulfanylpropan-2-yl)oxolan-3-yl] acetate
CID 12014031
N-[1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-2-yl]-N-phenylmethoxybenzamide
CID 127030399
methyl 3-hydroxy-4,4-dimethyl-5-oxo-2,2-diphenyloxolane-3-carboxylate
CID 14077313
[(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate
CID 38361315
benzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 54128149
(2S,3S)-1-[tert-butyl(dimethyl)silyl]-3-methyl-4-oxoazetidine-2-carboxylic acid
CID 10421900

Frequently Asked Questions

What is the IUPAC name of [1-[tert-butyl(dimethyl)silyl]-3-(ethanethioylamino)-4-oxo-3-phenylazetidin-2-yl] acetate?
The IUPAC name of [1-[tert-butyl(dimethyl)silyl]-3-(ethanethioylamino)-4-oxo-3-phenylazetidin-2-yl] acetate (CID 19697095) is [1-[tert-butyl(dimethyl)silyl]-3-(ethanethioylamino)-4-oxo-3-phenylazetidin-2-yl] acetate.
What is the SMILES notation for [1-[tert-butyl(dimethyl)silyl]-3-(ethanethioylamino)-4-oxo-3-phenylazetidin-2-yl] acetate?
The canonical SMILES for [1-[tert-butyl(dimethyl)silyl]-3-(ethanethioylamino)-4-oxo-3-phenylazetidin-2-yl] acetate is CC(=O)OC1N([Si](C)(C)C(C)(C)C)C(=O)C1(NC(C)=S)c1ccccc1.
What is the InChIKey of [1-[tert-butyl(dimethyl)silyl]-3-(ethanethioylamino)-4-oxo-3-phenylazetidin-2-yl] acetate?
The InChIKey is DBNGIIFLOZXNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3SSi/c1-13(25)20-19(15-11-9-8-10-12-15)16(23)21(17(19)24-14(2)22)26(6,7)18(3,4)5/h8-12,17H,1-7H3,(H,20,25).
What are the key properties of [1-[tert-butyl(dimethyl)silyl]-3-(ethanethioylamino)-4-oxo-3-phenylazetidin-2-yl] acetate?
[1-[tert-butyl(dimethyl)silyl]-3-(ethanethioylamino)-4-oxo-3-phenylazetidin-2-yl] acetate has a molecular weight of 392.60 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[tert-butyl(dimethyl)silyl]-3-(ethanethioylamino)-4-oxo-3-phenylazetidin-2-yl] acetate is sourced from PubChem (CID 19697095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).