(3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxypentan-1-one

C21H33NO2S2Si — CID 134842667

About (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxypentan-1-one

(3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxypentan-1-one (PubChem CID 134842667) has the molecular formula C21H33NO2S2Si and a molecular weight of 423.72 g/mol. Its IUPAC name is (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxypentan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxypentan-1-one
• PubChem CID: 134842667
• Molecular Formula: C21H33NO2S2Si
• Molecular Weight: 423.72 g/mol
• Exact Mass: 423.17
• IUPAC Name: (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxypentan-1-one
• SMILES: CC[C@H](CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H33NO2S2Si/c1-7-18(24-27(5,6)21(2,3)4)14-19(23)22-17(15-26-20(22)25)13-16-11-9-8-10-12-16/h8-12,17-18H,7,13-15H2,1-6H3/t17-,18-/m1/s1
• InChIKey: HEFYAZPVSVMCQL-QZTJIDSGSA-N
• XLogP: 5.65
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.72
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxypentan-1-one?

The IUPAC name of (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxypentan-1-one (CID 134842667) is (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxypentan-1-one.

What is the SMILES notation for (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxypentan-1-one?

The canonical SMILES for (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxypentan-1-one is CC[C@H](CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxypentan-1-one?

The InChIKey is HEFYAZPVSVMCQL-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H33NO2S2Si/c1-7-18(24-27(5,6)21(2,3)4)14-19(23)22-17(15-26-20(22)25)13-16-11-9-8-10-12-16/h8-12,17-18H,7,13-15H2,1-6H3/t17-,18-/m1/s1.

What are the key properties of (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxypentan-1-one?

(3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxypentan-1-one has a molecular weight of 423.72 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxypentan-1-one is sourced from PubChem (CID 134842667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).