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

C25H32N2O3S2 — CID 11328939

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

(5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-3-hydroxy-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-2-yl]pyrrolidin-2-one (PubChem CID 11328939) has the molecular formula C25H32N2O3S2 and a molecular weight of 472.68 g/mol. Its IUPAC name is (5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-3-hydroxy-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-3-hydroxy-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-2-yl]pyrrolidin-2-one
• PubChem CID: 11328939
• Molecular Formula: C25H32N2O3S2
• Molecular Weight: 472.68 g/mol
• Exact Mass: 472.19
• IUPAC Name: (5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-3-hydroxy-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-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](O)/C=C/c1ccccc1
• InChI: InChI=1S/C25H32N2O3S2/c1-4-5-15-26-19(12-14-22(26)29)23(21(28)13-11-18-9-7-6-8-10-18)24(30)27-20(17(2)3)16-32-25(27)31/h4-11,13,17,19-21,23,28H,12,14-16H2,1-3H3/b5-4+,13-11+/t19-,20-,21+,23+/m1/s1
• InChIKey: WWRPYLBPJQOLAW-QCDSMTCYSA-N
• XLogP: 4.13
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.68
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-hydroxy-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-2-yl]pyrrolidin-2-one?

The IUPAC name of (5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-3-hydroxy-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-2-yl]pyrrolidin-2-one (CID 11328939) is (5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-3-hydroxy-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for (5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-3-hydroxy-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-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](O)/C=C/c1ccccc1.

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

The InChIKey is WWRPYLBPJQOLAW-QCDSMTCYSA-N. The full InChI is InChI=1S/C25H32N2O3S2/c1-4-5-15-26-19(12-14-22(26)29)23(21(28)13-11-18-9-7-6-8-10-18)24(30)27-20(17(2)3)16-32-25(27)31/h4-11,13,17,19-21,23,28H,12,14-16H2,1-3H3/b5-4+,13-11+/t19-,20-,21+,23+/m1/s1.

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

(5R)-1-[(E)-but-2-enyl]-5-[(E,2S,3S)-3-hydroxy-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-2-yl]pyrrolidin-2-one has a molecular weight of 472.68 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 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)-3-hydroxy-1-oxo-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 11328939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).