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

C21H32N2O2SSi — CID 122387179

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

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-N-phenyl-4-prop-2-enylazetidine-1-carbothioamide (PubChem CID 122387179) has the molecular formula C21H32N2O2SSi and a molecular weight of 404.65 g/mol. Its IUPAC name is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-N-phenyl-4-prop-2-enylazetidine-1-carbothioamide.

Molecular Properties

• Compound Name: (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-N-phenyl-4-prop-2-enylazetidine-1-carbothioamide
• PubChem CID: 122387179
• Molecular Formula: C21H32N2O2SSi
• Molecular Weight: 404.65 g/mol
• Exact Mass: 404.20
• IUPAC Name: (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-N-phenyl-4-prop-2-enylazetidine-1-carbothioamide
• SMILES: C=CC[C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(=S)Nc1ccccc1
• InChI: InChI=1S/C21H32N2O2SSi/c1-8-12-17-18(15(2)25-27(6,7)21(3,4)5)19(24)23(17)20(26)22-16-13-10-9-11-14-16/h8-11,13-15,17-18H,1,12H2,2-7H3,(H,22,26)/t15-,17-,18-/m1/s1
• InChIKey: YQAZOHCVTVSXPU-KBAYOESNSA-N
• XLogP: 5.20
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.65
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-N-phenyl-4-prop-2-enylazetidine-1-carbothioamide?

The IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-N-phenyl-4-prop-2-enylazetidine-1-carbothioamide (CID 122387179) is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-N-phenyl-4-prop-2-enylazetidine-1-carbothioamide.

What is the SMILES notation for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-N-phenyl-4-prop-2-enylazetidine-1-carbothioamide?

The canonical SMILES for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-N-phenyl-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)Nc1ccccc1.

What is the InChIKey of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-N-phenyl-4-prop-2-enylazetidine-1-carbothioamide?

The InChIKey is YQAZOHCVTVSXPU-KBAYOESNSA-N. The full InChI is InChI=1S/C21H32N2O2SSi/c1-8-12-17-18(15(2)25-27(6,7)21(3,4)5)19(24)23(17)20(26)22-16-13-10-9-11-14-16/h8-11,13-15,17-18H,1,12H2,2-7H3,(H,22,26)/t15-,17-,18-/m1/s1.

What are the key properties of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-N-phenyl-4-prop-2-enylazetidine-1-carbothioamide?

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-N-phenyl-4-prop-2-enylazetidine-1-carbothioamide has a molecular weight of 404.65 g/mol, XLogP of 5.20, 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]-2-oxo-N-phenyl-4-prop-2-enylazetidine-1-carbothioamide is sourced from PubChem (CID 122387179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).