[(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C23H22FNO5S — CID 126205207

About [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

[(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126205207) has the molecular formula C23H22FNO5S and a molecular weight of 443.50 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126205207
• Molecular Formula: C23H22FNO5S
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.12
• IUPAC Name: [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O
• InChI: InChI=1S/C23H22FNO5S/c1-3-15(2)30-21(26)13-25-22(27)20(31-23(25)28)12-16-8-10-18(11-9-16)29-14-17-6-4-5-7-19(17)24/h4-12,15H,3,13-14H2,1-2H3/b20-12+/t15-/m0/s1
• InChIKey: ASQKBMURBCKRQP-SLDJAQPHSA-N
• XLogP: 4.78
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126205207) is [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O.

What is the InChIKey of [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is ASQKBMURBCKRQP-SLDJAQPHSA-N. The full InChI is InChI=1S/C23H22FNO5S/c1-3-15(2)30-21(26)13-25-22(27)20(31-23(25)28)12-16-8-10-18(11-9-16)29-14-17-6-4-5-7-19(17)24/h4-12,15H,3,13-14H2,1-2H3/b20-12+/t15-/m0/s1.

What are the key properties of [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

[(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 443.50 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126205207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).