(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C22H22BrFN2O2S — CID 126252018

About (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126252018) has the molecular formula C22H22BrFN2O2S and a molecular weight of 477.40 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126252018
• Molecular Formula: C22H22BrFN2O2S
• Molecular Weight: 477.40 g/mol
• Exact Mass: 476.06
• IUPAC Name: (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: CC[C@H](C)Oc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc1Br
• InChI: InChI=1S/C22H22BrFN2O2S/c1-4-14(3)28-19-11-6-15(12-18(19)23)13-20-21(27)26(5-2)22(29-20)25-17-9-7-16(24)8-10-17/h6-14H,4-5H2,1-3H3/b20-13+,25-22-/t14-/m0/s1
• InChIKey: ZSKQEIPICVOSNU-IAAYFCLDSA-N
• XLogP: 6.39
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.40
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 126252018) is (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is CC[C@H](C)Oc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc1Br.

What is the InChIKey of (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is ZSKQEIPICVOSNU-IAAYFCLDSA-N. The full InChI is InChI=1S/C22H22BrFN2O2S/c1-4-14(3)28-19-11-6-15(12-18(19)23)13-20-21(27)26(5-2)22(29-20)25-17-9-7-16(24)8-10-17/h6-14H,4-5H2,1-3H3/b20-13+,25-22-/t14-/m0/s1.

What are the key properties of (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 477.40 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126252018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).