(5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-trimethylsilyloxypent-4-en-2-yl]pyrrolidin-2-one

C28H40N2O3S2Si — CID 11168762

About (5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-trimethylsilyloxypent-4-en-2-yl]pyrrolidin-2-one

(5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-trimethylsilyloxypent-4-en-2-yl]pyrrolidin-2-one (PubChem CID 11168762) has the molecular formula C28H40N2O3S2Si and a molecular weight of 544.86 g/mol. Its IUPAC name is (5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-trimethylsilyloxypent-4-en-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-trimethylsilyloxypent-4-en-2-yl]pyrrolidin-2-one
• PubChem CID: 11168762
• Molecular Formula: C28H40N2O3S2Si
• Molecular Weight: 544.86 g/mol
• Exact Mass: 544.22
• IUPAC Name: (5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-trimethylsilyloxypent-4-en-2-yl]pyrrolidin-2-one
• SMILES: C/C=C/CN1C(=O)CC[C@@H]1[C@H](C(=O)N1C(=S)SC[C@@H]1C(C)C)[C@H](/C=C/c1ccccc1)O[Si](C)(C)C
• InChI: InChI=1S/C28H40N2O3S2Si/c1-7-8-18-29-22(15-17-25(29)31)26(27(32)30-23(20(2)3)19-35-28(30)34)24(33-36(4,5)6)16-14-21-12-10-9-11-13-21/h7-14,16,20,22-24,26H,15,17-19H2,1-6H3/b8-7+,16-14+/t22-,23-,24+,26+/m1/s1
• InChIKey: LEVHAIYTNRFQSI-SJVKUMIISA-N
• XLogP: 5.99
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.86
LogP ≤ 5	5.99
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 (5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-trimethylsilyloxypent-4-en-2-yl]pyrrolidin-2-one?

The IUPAC name of (5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-trimethylsilyloxypent-4-en-2-yl]pyrrolidin-2-one (CID 11168762) is (5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-trimethylsilyloxypent-4-en-2-yl]pyrrolidin-2-one.

What is the SMILES notation for (5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-trimethylsilyloxypent-4-en-2-yl]pyrrolidin-2-one?

The canonical SMILES for (5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-trimethylsilyloxypent-4-en-2-yl]pyrrolidin-2-one is C/C=C/CN1C(=O)CC[C@@H]1[C@H](C(=O)N1C(=S)SC[C@@H]1C(C)C)[C@H](/C=C/c1ccccc1)O[Si](C)(C)C.

What is the InChIKey of (5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-trimethylsilyloxypent-4-en-2-yl]pyrrolidin-2-one?

The InChIKey is LEVHAIYTNRFQSI-SJVKUMIISA-N. The full InChI is InChI=1S/C28H40N2O3S2Si/c1-7-8-18-29-22(15-17-25(29)31)26(27(32)30-23(20(2)3)19-35-28(30)34)24(33-36(4,5)6)16-14-21-12-10-9-11-13-21/h7-14,16,20,22-24,26H,15,17-19H2,1-6H3/b8-7+,16-14+/t22-,23-,24+,26+/m1/s1.

What are the key properties of (5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-trimethylsilyloxypent-4-en-2-yl]pyrrolidin-2-one?

(5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-trimethylsilyloxypent-4-en-2-yl]pyrrolidin-2-one has a molecular weight of 544.86 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-trimethylsilyloxypent-4-en-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 11168762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).