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

C21H29ClN2O2SSi — CID 132531774

IUPAC(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-chlorophenyl)-2-oxo-4-prop-2-ynylazetidine-1-carbothioamide
SMILESC#CC[C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN2O2SSi/c1-8-9-17-18(14(2)26-28(6,7)21(3,4)5)19(25)24(17)20(27)23-16-12-10-15(22)11-13-16/h1,10-14,17-18H,9H2,2-7H3,(H,23,27)/t14-,17-,18-/m1/s1
InChIKeyJVWFPYJJWVDDDD-ZTFGCOKTSA-N
MW437.08 g/mol
LogP5.30
Rot. Bonds5

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

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-chlorophenyl)-2-oxo-4-prop-2-ynylazetidine-1-carbothioamide (PubChem CID 132531774) has the molecular formula C21H29ClN2O2SSi and a molecular weight of 437.08 g/mol. Its IUPAC name is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-chlorophenyl)-2-oxo-4-prop-2-ynylazetidine-1-carbothioamide.

Molecular Properties

Compound Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-chlorophenyl)-2-oxo-4-prop-2-ynylazetidine-1-carbothioamide
PubChem CID132531774
Molecular FormulaC21H29ClN2O2SSi
Molecular Weight437.08 g/mol
Exact Mass436.14
IUPAC Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-chlorophenyl)-2-oxo-4-prop-2-ynylazetidine-1-carbothioamide
SMILESC#CC[C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN2O2SSi/c1-8-9-17-18(14(2)26-28(6,7)21(3,4)5)19(25)24(17)20(27)23-16-12-10-15(22)11-13-16/h1,10-14,17-18H,9H2,2-7H3,(H,23,27)/t14-,17-,18-/m1/s1
InChIKeyJVWFPYJJWVDDDD-ZTFGCOKTSA-N
XLogP5.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.08
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(2-chlorophenyl)-2-oxo-4-prop-2-enylazetidine-1-carbothioamide
CID 122387183
CID 102521073
CID 102521073
4-[tert-butyl(dimethyl)silyl]oxy-N-(4-chlorophenyl)piperidine-1-carbothioamide
CID 118798885
methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate
CID 76501200
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
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
methyl (2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylate
CID 13073908
3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea
CID 2386179
tert-butyl (2R,7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate
CID 102461192
2-[4-[2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-chlorophenyl]acetic acid
CID 140504662
3-chloro-N-(4-chlorophenyl)butanamide
CID 10681053
(6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethenyl-1-azabicyclo[4.2.0]oct-4-en-8-one
CID 11220537

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-chlorophenyl)-2-oxo-4-prop-2-ynylazetidine-1-carbothioamide?
The IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-chlorophenyl)-2-oxo-4-prop-2-ynylazetidine-1-carbothioamide (CID 132531774) is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-chlorophenyl)-2-oxo-4-prop-2-ynylazetidine-1-carbothioamide.
What is the SMILES notation for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-chlorophenyl)-2-oxo-4-prop-2-ynylazetidine-1-carbothioamide?
The canonical SMILES for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-chlorophenyl)-2-oxo-4-prop-2-ynylazetidine-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)Nc1ccc(Cl)cc1.
What is the InChIKey of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-chlorophenyl)-2-oxo-4-prop-2-ynylazetidine-1-carbothioamide?
The InChIKey is JVWFPYJJWVDDDD-ZTFGCOKTSA-N. The full InChI is InChI=1S/C21H29ClN2O2SSi/c1-8-9-17-18(14(2)26-28(6,7)21(3,4)5)19(25)24(17)20(27)23-16-12-10-15(22)11-13-16/h1,10-14,17-18H,9H2,2-7H3,(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-(4-chlorophenyl)-2-oxo-4-prop-2-ynylazetidine-1-carbothioamide?
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(4-chlorophenyl)-2-oxo-4-prop-2-ynylazetidine-1-carbothioamide has a molecular weight of 437.08 g/mol, XLogP of 5.30, 5 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-(4-chlorophenyl)-2-oxo-4-prop-2-ynylazetidine-1-carbothioamide is sourced from PubChem (CID 132531774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).