(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(2-chlorophenyl)-2-oxo-4-prop-2-enylazetidine-1-carbothioamide

C21H31ClN2O2SSi — CID 122387183

IUPAC(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(2-chlorophenyl)-2-oxo-4-prop-2-enylazetidine-1-carbothioamide
SMILESC=CC[C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(=S)Nc1ccccc1Cl
InChIInChI=1S/C21H31ClN2O2SSi/c1-8-11-17-18(14(2)26-28(6,7)21(3,4)5)19(25)24(17)20(27)23-16-13-10-9-12-15(16)22/h8-10,12-14,17-18H,1,11H2,2-7H3,(H,23,27)/t14-,17-,18-/m1/s1
InChIKeyMAFLASDJGJGELY-ZTFGCOKTSA-N
MW439.10 g/mol
LogP5.85
Rot. Bonds6

About (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(2-chlorophenyl)-2-oxo-4-prop-2-enylazetidine-1-carbothioamide

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(2-chlorophenyl)-2-oxo-4-prop-2-enylazetidine-1-carbothioamide (PubChem CID 122387183) has the molecular formula C21H31ClN2O2SSi and a molecular weight of 439.10 g/mol. Its IUPAC name is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(2-chlorophenyl)-2-oxo-4-prop-2-enylazetidine-1-carbothioamide.

Molecular Properties

Compound Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(2-chlorophenyl)-2-oxo-4-prop-2-enylazetidine-1-carbothioamide
PubChem CID122387183
Molecular FormulaC21H31ClN2O2SSi
Molecular Weight439.10 g/mol
Exact Mass438.16
IUPAC Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(2-chlorophenyl)-2-oxo-4-prop-2-enylazetidine-1-carbothioamide
SMILESC=CC[C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(=S)Nc1ccccc1Cl
InChIInChI=1S/C21H31ClN2O2SSi/c1-8-11-17-18(14(2)26-28(6,7)21(3,4)5)19(25)24(17)20(27)23-16-13-10-9-12-15(16)22/h8-10,12-14,17-18H,1,11H2,2-7H3,(H,23,27)/t14-,17-,18-/m1/s1
InChIKeyMAFLASDJGJGELY-ZTFGCOKTSA-N
XLogP5.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.10
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylazetidin-1-yl]pent-4-enoate
CID 10550231
(3R,4R)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxyazetidin-2-one
CID 155677974
prop-2-enyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[4-(ethylcarbamoylamino)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 173497361
benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethenyl-4-oxoazetidin-1-yl]acetate
CID 101370654
prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-chloroacetate
CID 10720795
prop-2-enyl 2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-methylsulfanyl-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]-2-[diethoxy(methyl)-λ5-phosphanylidene]acetate
CID 139647294
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 58844349
CID 135007556
CID 135007556
prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 10628856
prop-2-enyl (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11732541
(4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2-chlorophenyl)imino-4-(iodomethylidene)-3-thia-1-azabicyclo[4.2.0]octan-8-one
CID 132531773
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)azetidin-2-one
CID 13073914

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(2-chlorophenyl)-2-oxo-4-prop-2-enylazetidine-1-carbothioamide?
The IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(2-chlorophenyl)-2-oxo-4-prop-2-enylazetidine-1-carbothioamide (CID 122387183) is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(2-chlorophenyl)-2-oxo-4-prop-2-enylazetidine-1-carbothioamide.
What is the SMILES notation for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(2-chlorophenyl)-2-oxo-4-prop-2-enylazetidine-1-carbothioamide?
The canonical SMILES for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(2-chlorophenyl)-2-oxo-4-prop-2-enylazetidine-1-carbothioamide is C=CC[C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(=S)Nc1ccccc1Cl.
What is the InChIKey of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(2-chlorophenyl)-2-oxo-4-prop-2-enylazetidine-1-carbothioamide?
The InChIKey is MAFLASDJGJGELY-ZTFGCOKTSA-N. The full InChI is InChI=1S/C21H31ClN2O2SSi/c1-8-11-17-18(14(2)26-28(6,7)21(3,4)5)19(25)24(17)20(27)23-16-13-10-9-12-15(16)22/h8-10,12-14,17-18H,1,11H2,2-7H3,(H,23,27)/t14-,17-,18-/m1/s1.
What are the key properties of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(2-chlorophenyl)-2-oxo-4-prop-2-enylazetidine-1-carbothioamide?
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(2-chlorophenyl)-2-oxo-4-prop-2-enylazetidine-1-carbothioamide has a molecular weight of 439.10 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(2-chlorophenyl)-2-oxo-4-prop-2-enylazetidine-1-carbothioamide is sourced from PubChem (CID 122387183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).