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

C22H22INO4S — CID 126021976

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

(5E)-3-[(2S)-butan-2-yl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126021976) has the molecular formula C22H22INO4S and a molecular weight of 523.39 g/mol. Its IUPAC name is (5E)-3-[(2S)-butan-2-yl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2S)-butan-2-yl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126021976
• Molecular Formula: C22H22INO4S
• Molecular Weight: 523.39 g/mol
• Exact Mass: 523.03
• IUPAC Name: (5E)-3-[(2S)-butan-2-yl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(I)cc3)c(OC)c2)C1=O
• InChI: InChI=1S/C22H22INO4S/c1-4-14(2)24-21(25)20(29-22(24)26)12-16-7-10-18(19(11-16)27-3)28-13-15-5-8-17(23)9-6-15/h5-12,14H,4,13H2,1-3H3/b20-12+/t14-/m0/s1
• InChIKey: RWUHQTDUQLLODV-PVGUKEHMSA-N
• XLogP: 5.71
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.39
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126021976) is (5E)-3-[(2S)-butan-2-yl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2S)-butan-2-yl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(I)cc3)c(OC)c2)C1=O.

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

The InChIKey is RWUHQTDUQLLODV-PVGUKEHMSA-N. The full InChI is InChI=1S/C22H22INO4S/c1-4-14(2)24-21(25)20(29-22(24)26)12-16-7-10-18(19(11-16)27-3)28-13-15-5-8-17(23)9-6-15/h5-12,14H,4,13H2,1-3H3/b20-12+/t14-/m0/s1.

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

(5E)-3-[(2S)-butan-2-yl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 523.39 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2S)-butan-2-yl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126021976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).