(5E)-3-[(2S)-butan-2-yl]-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H19FINO3S — CID 126016411

About (5E)-3-[(2S)-butan-2-yl]-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2S)-butan-2-yl]-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126016411) has the molecular formula C21H19FINO3S and a molecular weight of 511.36 g/mol. Its IUPAC name is (5E)-3-[(2S)-butan-2-yl]-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2S)-butan-2-yl]-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126016411
• Molecular Formula: C21H19FINO3S
• Molecular Weight: 511.36 g/mol
• Exact Mass: 511.01
• IUPAC Name: (5E)-3-[(2S)-butan-2-yl]-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(I)c2)C1=O
• InChI: InChI=1S/C21H19FINO3S/c1-3-13(2)24-20(25)19(28-21(24)26)11-14-8-9-18(17(23)10-14)27-12-15-6-4-5-7-16(15)22/h4-11,13H,3,12H2,1-2H3/b19-11+/t13-/m0/s1
• InChIKey: IKYZNQYSNMIJEG-MDBUFAAASA-N
• XLogP: 5.84
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.36
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[(2S)-butan-2-yl]-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126016411) is (5E)-3-[(2S)-butan-2-yl]-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2S)-butan-2-yl]-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(I)c2)C1=O.

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

The InChIKey is IKYZNQYSNMIJEG-MDBUFAAASA-N. The full InChI is InChI=1S/C21H19FINO3S/c1-3-13(2)24-20(25)19(28-21(24)26)11-14-8-9-18(17(23)10-14)27-12-15-6-4-5-7-16(15)22/h4-11,13H,3,12H2,1-2H3/b19-11+/t13-/m0/s1.

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

(5E)-3-[(2S)-butan-2-yl]-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 511.36 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2S)-butan-2-yl]-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126016411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).