2-chloroprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-oxothiolane-3-carbothioyl)sulfanylazetidin-1-yl]-2-oxoacetate

C21H32ClNO6S3Si — CID 88650367

IUPAC2-chloroprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-oxothiolane-3-carbothioyl)sulfanylazetidin-1-yl]-2-oxoacetate
SMILESC=C(Cl)COC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC(=S)C1CCS(=O)C1
InChIInChI=1S/C21H32ClNO6S3Si/c1-12(22)10-28-19(26)17(25)23-16(24)15(13(2)29-33(6,7)21(3,4)5)18(23)31-20(30)14-8-9-32(27)11-14/h13-15,18H,1,8-11H2,2-7H3/t13-,14?,15+,18-,32?/m1/s1
InChIKeyZBPPEJAJLKLUII-WUSOXVBGSA-N
MW554.23 g/mol
LogP3.83
Rot. Bonds7

About 2-chloroprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-oxothiolane-3-carbothioyl)sulfanylazetidin-1-yl]-2-oxoacetate

2-chloroprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-oxothiolane-3-carbothioyl)sulfanylazetidin-1-yl]-2-oxoacetate (PubChem CID 88650367) has the molecular formula C21H32ClNO6S3Si and a molecular weight of 554.23 g/mol. Its IUPAC name is 2-chloroprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-oxothiolane-3-carbothioyl)sulfanylazetidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2-chloroprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-oxothiolane-3-carbothioyl)sulfanylazetidin-1-yl]-2-oxoacetate
PubChem CID88650367
Molecular FormulaC21H32ClNO6S3Si
Molecular Weight554.23 g/mol
Exact Mass553.08
IUPAC Name2-chloroprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-oxothiolane-3-carbothioyl)sulfanylazetidin-1-yl]-2-oxoacetate
SMILESC=C(Cl)COC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC(=S)C1CCS(=O)C1
InChIInChI=1S/C21H32ClNO6S3Si/c1-12(22)10-28-19(26)17(25)23-16(24)15(13(2)29-33(6,7)21(3,4)5)18(23)31-20(30)14-8-9-32(27)11-14/h13-15,18H,1,8-11H2,2-7H3/t13-,14?,15+,18-,32?/m1/s1
InChIKeyZBPPEJAJLKLUII-WUSOXVBGSA-N
XLogP3.83
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.23
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-oxothiolane-3-carbothioyl)sulfanylazetidin-1-yl]-2-oxoacetate?
The IUPAC name of 2-chloroprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-oxothiolane-3-carbothioyl)sulfanylazetidin-1-yl]-2-oxoacetate (CID 88650367) is 2-chloroprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-oxothiolane-3-carbothioyl)sulfanylazetidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2-chloroprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-oxothiolane-3-carbothioyl)sulfanylazetidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2-chloroprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-oxothiolane-3-carbothioyl)sulfanylazetidin-1-yl]-2-oxoacetate is C=C(Cl)COC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC(=S)C1CCS(=O)C1.
What is the InChIKey of 2-chloroprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-oxothiolane-3-carbothioyl)sulfanylazetidin-1-yl]-2-oxoacetate?
The InChIKey is ZBPPEJAJLKLUII-WUSOXVBGSA-N. The full InChI is InChI=1S/C21H32ClNO6S3Si/c1-12(22)10-28-19(26)17(25)23-16(24)15(13(2)29-33(6,7)21(3,4)5)18(23)31-20(30)14-8-9-32(27)11-14/h13-15,18H,1,8-11H2,2-7H3/t13-,14?,15+,18-,32?/m1/s1.
What are the key properties of 2-chloroprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-oxothiolane-3-carbothioyl)sulfanylazetidin-1-yl]-2-oxoacetate?
2-chloroprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-oxothiolane-3-carbothioyl)sulfanylazetidin-1-yl]-2-oxoacetate has a molecular weight of 554.23 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-oxothiolane-3-carbothioyl)sulfanylazetidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 88650367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).