(E,3S,5R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-phenylhept-6-en-1-one

C29H39NO3S2Si — CID 134844191

About (E,3S,5R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-phenylhept-6-en-1-one

(E,3S,5R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-phenylhept-6-en-1-one (PubChem CID 134844191) has the molecular formula C29H39NO3S2Si and a molecular weight of 541.86 g/mol. Its IUPAC name is (E,3S,5R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-phenylhept-6-en-1-one.

Molecular Properties

• Compound Name: (E,3S,5R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-phenylhept-6-en-1-one
• PubChem CID: 134844191
• Molecular Formula: C29H39NO3S2Si
• Molecular Weight: 541.86 g/mol
• Exact Mass: 541.21
• IUPAC Name: (E,3S,5R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-phenylhept-6-en-1-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](/C=C/c1ccccc1)C[C@H](O)CC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C29H39NO3S2Si/c1-29(2,3)36(4,5)33-26(17-16-22-12-8-6-9-13-22)19-25(31)20-27(32)30-24(21-35-28(30)34)18-23-14-10-7-11-15-23/h6-17,24-26,31H,18-21H2,1-5H3/b17-16+/t24-,25-,26-/m0/s1
• InChIKey: HRBYGPBDJKKVRF-QRCURLSBSA-N
• XLogP: 6.70
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.86
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
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 (E,3S,5R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-phenylhept-6-en-1-one?

The IUPAC name of (E,3S,5R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-phenylhept-6-en-1-one (CID 134844191) is (E,3S,5R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-phenylhept-6-en-1-one.

What is the SMILES notation for (E,3S,5R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-phenylhept-6-en-1-one?

The canonical SMILES for (E,3S,5R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-phenylhept-6-en-1-one is CC(C)(C)[Si](C)(C)O[C@@H](/C=C/c1ccccc1)C[C@H](O)CC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1.

What is the InChIKey of (E,3S,5R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-phenylhept-6-en-1-one?

The InChIKey is HRBYGPBDJKKVRF-QRCURLSBSA-N. The full InChI is InChI=1S/C29H39NO3S2Si/c1-29(2,3)36(4,5)33-26(17-16-22-12-8-6-9-13-22)19-25(31)20-27(32)30-24(21-35-28(30)34)18-23-14-10-7-11-15-23/h6-17,24-26,31H,18-21H2,1-5H3/b17-16+/t24-,25-,26-/m0/s1.

What are the key properties of (E,3S,5R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-phenylhept-6-en-1-one?

(E,3S,5R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-phenylhept-6-en-1-one has a molecular weight of 541.86 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3S,5R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-phenylhept-6-en-1-one is sourced from PubChem (CID 134844191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).