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

C24H39NO3S2Si — CID 15660447

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

(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one (PubChem CID 15660447) has the molecular formula C24H39NO3S2Si and a molecular weight of 481.80 g/mol. Its IUPAC name is (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one.

Molecular Properties

• Compound Name: (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
• PubChem CID: 15660447
• Molecular Formula: C24H39NO3S2Si
• Molecular Weight: 481.80 g/mol
• Exact Mass: 481.21
• IUPAC Name: (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
• SMILES: CC(C)[C@@H]1CSC(=S)N1C(=O)[C@@H](COCc1ccccc1)[C@@H](C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H39NO3S2Si/c1-17(2)21-16-30-23(29)25(21)22(26)20(15-27-14-19-12-10-9-11-13-19)18(3)28-31(7,8)24(4,5)6/h9-13,17-18,20-21H,14-16H2,1-8H3/t18-,20+,21+/m1/s1
• InChIKey: KTLLVXWOGDNHID-GIVPXCGWSA-N
• XLogP: 6.11
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.80
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one?

The IUPAC name of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one (CID 15660447) is (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one.

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

The canonical SMILES for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one is CC(C)[C@@H]1CSC(=S)N1C(=O)[C@@H](COCc1ccccc1)[C@@H](C)O[Si](C)(C)C(C)(C)C.

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

The InChIKey is KTLLVXWOGDNHID-GIVPXCGWSA-N. The full InChI is InChI=1S/C24H39NO3S2Si/c1-17(2)21-16-30-23(29)25(21)22(26)20(15-27-14-19-12-10-9-11-13-19)18(3)28-31(7,8)24(4,5)6/h9-13,17-18,20-21H,14-16H2,1-8H3/t18-,20+,21+/m1/s1.

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

(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one has a molecular weight of 481.80 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one is sourced from PubChem (CID 15660447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).