butyl 2-chloro-5-[[2-[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C30H26ClFN2O6S — CID 126178552

About butyl 2-chloro-5-[[2-[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

butyl 2-chloro-5-[[2-[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126178552) has the molecular formula C30H26ClFN2O6S and a molecular weight of 597.06 g/mol. Its IUPAC name is butyl 2-chloro-5-[[2-[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 2-chloro-5-[[2-[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126178552
• Molecular Formula: C30H26ClFN2O6S
• Molecular Weight: 597.06 g/mol
• Exact Mass: 596.12
• IUPAC Name: butyl 2-chloro-5-[[2-[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3F)C2=O)ccc1Cl
• InChI: InChI=1S/C30H26ClFN2O6S/c1-2-3-14-39-29(37)22-16-21(12-13-23(22)31)33-27(35)17-34-28(36)26(41-30(34)38)15-19-8-5-7-11-25(19)40-18-20-9-4-6-10-24(20)32/h4-13,15-16H,2-3,14,17-18H2,1H3,(H,33,35)/b26-15+
• InChIKey: BNILLIDXKDUZJR-CVKSISIWSA-N
• XLogP: 6.69
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.06
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 butyl 2-chloro-5-[[2-[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of butyl 2-chloro-5-[[2-[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126178552) is butyl 2-chloro-5-[[2-[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for butyl 2-chloro-5-[[2-[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for butyl 2-chloro-5-[[2-[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3F)C2=O)ccc1Cl.

What is the InChIKey of butyl 2-chloro-5-[[2-[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is BNILLIDXKDUZJR-CVKSISIWSA-N. The full InChI is InChI=1S/C30H26ClFN2O6S/c1-2-3-14-39-29(37)22-16-21(12-13-23(22)31)33-27(35)17-34-28(36)26(41-30(34)38)15-19-8-5-7-11-25(19)40-18-20-9-4-6-10-24(20)32/h4-13,15-16H,2-3,14,17-18H2,1H3,(H,33,35)/b26-15+.

What are the key properties of butyl 2-chloro-5-[[2-[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

butyl 2-chloro-5-[[2-[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 597.06 g/mol, XLogP of 6.69, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-chloro-5-[[2-[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126178552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).