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

C25H39NO3S2Si — CID 51357212

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

(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one (PubChem CID 51357212) has the molecular formula C25H39NO3S2Si and a molecular weight of 493.81 g/mol. Its IUPAC name is (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one.

Molecular Properties

• Compound Name: (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one
• PubChem CID: 51357212
• Molecular Formula: C25H39NO3S2Si
• Molecular Weight: 493.81 g/mol
• Exact Mass: 493.21
• IUPAC Name: (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one
• SMILES: C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COCc1ccccc1)C(=O)N1C(=S)SC[C@@H]1C(C)C
• InChI: InChI=1S/C25H39NO3S2Si/c1-9-22(29-32(7,8)25(4,5)6)20(16-28-15-19-13-11-10-12-14-19)23(27)26-21(18(2)3)17-31-24(26)30/h9-14,18,20-22H,1,15-17H2,2-8H3/t20-,21-,22+/m1/s1
• InChIKey: FVOQWUDMFTUQIH-VSKRKVRLSA-N
• XLogP: 6.28
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.81
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one (CID 51357212) is (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one.

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

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

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

The InChIKey is FVOQWUDMFTUQIH-VSKRKVRLSA-N. The full InChI is InChI=1S/C25H39NO3S2Si/c1-9-22(29-32(7,8)25(4,5)6)20(16-28-15-19-13-11-10-12-14-19)23(27)26-21(18(2)3)17-31-24(26)30/h9-14,18,20-22H,1,15-17H2,2-8H3/t20-,21-,22+/m1/s1.

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

(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one has a molecular weight of 493.81 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one is sourced from PubChem (CID 51357212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).