(5E)-2-amino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one

C17H11Br2FN2O2S — CID 50870868

About (5E)-2-amino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one

(5E)-2-amino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 50870868) has the molecular formula C17H11Br2FN2O2S and a molecular weight of 486.16 g/mol. Its IUPAC name is (5E)-2-amino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5E)-2-amino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 50870868
• Molecular Formula: C17H11Br2FN2O2S
• Molecular Weight: 486.16 g/mol
• Exact Mass: 483.89
• IUPAC Name: (5E)-2-amino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
• SMILES: NC1=NC(=O)/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)S1
• InChI: InChI=1S/C17H11Br2FN2O2S/c18-12-5-10(7-14-16(23)22-17(21)25-14)6-13(19)15(12)24-8-9-1-3-11(20)4-2-9/h1-7H,8H2,(H2,21,22,23)/b14-7+
• InChIKey: ZUNRCWQRDLEEBH-VGOFMYFVSA-N
• XLogP: 4.86
• TPSA: 64.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.16
LogP ≤ 5	4.86
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 (5E)-2-amino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5E)-2-amino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 50870868) is (5E)-2-amino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5E)-2-amino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one is NC1=NC(=O)/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)S1.

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

The InChIKey is ZUNRCWQRDLEEBH-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H11Br2FN2O2S/c18-12-5-10(7-14-16(23)22-17(21)25-14)6-13(19)15(12)24-8-9-1-3-11(20)4-2-9/h1-7H,8H2,(H2,21,22,23)/b14-7+.

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

(5E)-2-amino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 486.16 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-amino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 50870868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).