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

C23H19F3N2O7S — CID 126205845

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

[(2S)-butan-2-yl] 2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126205845) has the molecular formula C23H19F3N2O7S and a molecular weight of 524.47 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: [(2S)-butan-2-yl] 2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126205845
• Molecular Formula: C23H19F3N2O7S
• Molecular Weight: 524.47 g/mol
• Exact Mass: 524.09
• IUPAC Name: [(2S)-butan-2-yl] 2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1=O
• InChI: InChI=1S/C23H19F3N2O7S/c1-3-13(2)34-20(29)12-27-21(30)19(36-22(27)31)10-14-6-4-5-7-17(14)35-18-9-8-15(23(24,25)26)11-16(18)28(32)33/h4-11,13H,3,12H2,1-2H3/b19-10+/t13-/m0/s1
• InChIKey: IFPDAAYALJNPIU-UZPSYVQNSA-N
• XLogP: 5.78
• TPSA: 116.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.47
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of [(2S)-butan-2-yl] 2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126205845) is [(2S)-butan-2-yl] 2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for [(2S)-butan-2-yl] 2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1=O.

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

The InChIKey is IFPDAAYALJNPIU-UZPSYVQNSA-N. The full InChI is InChI=1S/C23H19F3N2O7S/c1-3-13(2)34-20(29)12-27-21(30)19(36-22(27)31)10-14-6-4-5-7-17(14)35-18-9-8-15(23(24,25)26)11-16(18)28(32)33/h4-11,13H,3,12H2,1-2H3/b19-10+/t13-/m0/s1.

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

[(2S)-butan-2-yl] 2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 524.47 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-butan-2-yl] 2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126205845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).