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

C22H35NO2S2Si — CID 134832236

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

(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentan-1-one (PubChem CID 134832236) has the molecular formula C22H35NO2S2Si and a molecular weight of 437.75 g/mol. Its IUPAC name is (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentan-1-one.

Molecular Properties

• Compound Name: (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentan-1-one
• PubChem CID: 134832236
• Molecular Formula: C22H35NO2S2Si
• Molecular Weight: 437.75 g/mol
• Exact Mass: 437.19
• IUPAC Name: (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentan-1-one
• SMILES: CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C22H35NO2S2Si/c1-8-19(25-28(6,7)22(3,4)5)16(2)20(24)23-18(15-27-21(23)26)14-17-12-10-9-11-13-17/h9-13,16,18-19H,8,14-15H2,1-7H3/t16-,18-,19+/m0/s1
• InChIKey: OUIZEQGWAOAXRL-YTQUADARSA-N
• XLogP: 5.89
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.75
LogP ≤ 5	5.89
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 (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentan-1-one?

The IUPAC name of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentan-1-one (CID 134832236) is (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentan-1-one.

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

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

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

The InChIKey is OUIZEQGWAOAXRL-YTQUADARSA-N. The full InChI is InChI=1S/C22H35NO2S2Si/c1-8-19(25-28(6,7)22(3,4)5)16(2)20(24)23-18(15-27-21(23)26)14-17-12-10-9-11-13-17/h9-13,16,18-19H,8,14-15H2,1-7H3/t16-,18-,19+/m0/s1.

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

(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentan-1-one has a molecular weight of 437.75 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentan-1-one is sourced from PubChem (CID 134832236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).