N-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

C19H13Br2FN2O3S — CID 126097983

About N-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

N-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 126097983) has the molecular formula C19H13Br2FN2O3S and a molecular weight of 528.20 g/mol. Its IUPAC name is N-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
• PubChem CID: 126097983
• Molecular Formula: C19H13Br2FN2O3S
• Molecular Weight: 528.20 g/mol
• Exact Mass: 525.90
• IUPAC Name: N-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)NC1=NC(=O)/C(=C\c2cc(Br)c(OCc3ccccc3F)c(Br)c2)S1
• InChI: InChI=1S/C19H13Br2FN2O3S/c1-10(25)23-19-24-18(26)16(28-19)8-11-6-13(20)17(14(21)7-11)27-9-12-4-2-3-5-15(12)22/h2-8H,9H2,1H3,(H,23,24,25,26)/b16-8+
• InChIKey: QSYQVXOBAHESSS-LZYBPNLTSA-N
• XLogP: 5.04
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.20
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 126097983) is N-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is CC(=O)NC1=NC(=O)/C(=C\c2cc(Br)c(OCc3ccccc3F)c(Br)c2)S1.

What is the InChIKey of N-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

The InChIKey is QSYQVXOBAHESSS-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H13Br2FN2O3S/c1-10(25)23-19-24-18(26)16(28-19)8-11-6-13(20)17(14(21)7-11)27-9-12-4-2-3-5-15(12)22/h2-8H,9H2,1H3,(H,23,24,25,26)/b16-8+.

What are the key properties of N-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

N-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 528.20 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 126097983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).