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

C22H33NO2S2Si — CID 101455399

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

(2R,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-4-en-1-one (PubChem CID 101455399) has the molecular formula C22H33NO2S2Si and a molecular weight of 435.73 g/mol. Its IUPAC name is (2R,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-4-en-1-one.

Molecular Properties

• Compound Name: (2R,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-4-en-1-one
• PubChem CID: 101455399
• Molecular Formula: C22H33NO2S2Si
• Molecular Weight: 435.73 g/mol
• Exact Mass: 435.17
• IUPAC Name: (2R,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-4-en-1-one
• SMILES: C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)N1C(=S)SC[C@H]1Cc1ccccc1
• InChI: InChI=1S/C22H33NO2S2Si/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/h8-13,16,18-19H,1,14-15H2,2-7H3/t16-,18-,19+/m1/s1
• InChIKey: MJAAOEAWUIPNIU-QRQLOZEOSA-N
• XLogP: 5.67
• 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	435.73
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (2R,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-4-en-1-one (CID 101455399) is (2R,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-4-en-1-one.

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

The canonical SMILES for (2R,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-4-en-1-one is C=C[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 (2R,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-4-en-1-one?

The InChIKey is MJAAOEAWUIPNIU-QRQLOZEOSA-N. The full InChI is InChI=1S/C22H33NO2S2Si/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/h8-13,16,18-19H,1,14-15H2,2-7H3/t16-,18-,19+/m1/s1.

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

(2R,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-4-en-1-one has a molecular weight of 435.73 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-4-en-1-one is sourced from PubChem (CID 101455399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).