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

C23H21Cl2NO5S — CID 126225797

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

[(2S)-butan-2-yl] 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126225797) has the molecular formula C23H21Cl2NO5S and a molecular weight of 494.40 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: [(2S)-butan-2-yl] 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126225797
• Molecular Formula: C23H21Cl2NO5S
• Molecular Weight: 494.40 g/mol
• Exact Mass: 493.05
• IUPAC Name: [(2S)-butan-2-yl] 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O
• InChI: InChI=1S/C23H21Cl2NO5S/c1-3-14(2)31-21(27)12-26-22(28)20(32-23(26)29)10-15-6-4-5-7-19(15)30-13-16-8-9-17(24)11-18(16)25/h4-11,14H,3,12-13H2,1-2H3/b20-10+/t14-/m0/s1
• InChIKey: RZUCGFJHKPBGKM-ANKPHQHTSA-N
• XLogP: 5.95
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.40
LogP ≤ 5	5.95
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-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of [(2S)-butan-2-yl] 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126225797) is [(2S)-butan-2-yl] 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)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-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for [(2S)-butan-2-yl] 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O.

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

The InChIKey is RZUCGFJHKPBGKM-ANKPHQHTSA-N. The full InChI is InChI=1S/C23H21Cl2NO5S/c1-3-14(2)31-21(27)12-26-22(28)20(32-23(26)29)10-15-6-4-5-7-19(15)30-13-16-8-9-17(24)11-18(16)25/h4-11,14H,3,12-13H2,1-2H3/b20-10+/t14-/m0/s1.

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

[(2S)-butan-2-yl] 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 494.40 g/mol, XLogP of 5.95, 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-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126225797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).