(5E)-3-benzyl-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H21NO3S — CID 124663603

About (5E)-3-benzyl-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-benzyl-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124663603) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-benzyl-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124663603
• Molecular Formula: C21H21NO3S
• Molecular Weight: 367.47 g/mol
• Exact Mass: 367.12
• IUPAC Name: (5E)-3-benzyl-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(Cc2ccccc2)C1=O
• InChI: InChI=1S/C21H21NO3S/c1-3-15(2)25-18-12-8-7-11-17(18)13-19-20(23)22(21(24)26-19)14-16-9-5-4-6-10-16/h4-13,15H,3,14H2,1-2H3/b19-13+/t15-/m0/s1
• InChIKey: WYGMLDHSJYZDCV-SJPXOZHESA-N
• XLogP: 5.10
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	367.47
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-benzyl-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124663603) is (5E)-3-benzyl-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-benzyl-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-benzyl-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(Cc2ccccc2)C1=O.

What is the InChIKey of (5E)-3-benzyl-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is WYGMLDHSJYZDCV-SJPXOZHESA-N. The full InChI is InChI=1S/C21H21NO3S/c1-3-15(2)25-18-12-8-7-11-17(18)13-19-20(23)22(21(24)26-19)14-16-9-5-4-6-10-16/h4-13,15H,3,14H2,1-2H3/b19-13+/t15-/m0/s1.

What are the key properties of (5E)-3-benzyl-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-benzyl-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 367.47 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124663603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).