2,6-dibromo-4-[(E)-[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol

C18H14Br2FN3OS — CID 135609527

About 2,6-dibromo-4-[(E)-[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol

2,6-dibromo-4-[(E)-[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135609527) has the molecular formula C18H14Br2FN3OS and a molecular weight of 499.20 g/mol. Its IUPAC name is 2,6-dibromo-4-[(E)-[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 2,6-dibromo-4-[(E)-[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
• PubChem CID: 135609527
• Molecular Formula: C18H14Br2FN3OS
• Molecular Weight: 499.20 g/mol
• Exact Mass: 496.92
• IUPAC Name: 2,6-dibromo-4-[(E)-[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
• SMILES: CC/N=c1\scc(-c2ccc(F)cc2)n1/N=C/c1cc(Br)c(O)c(Br)c1
• InChI: InChI=1S/C18H14Br2FN3OS/c1-2-22-18-24(16(10-26-18)12-3-5-13(21)6-4-12)23-9-11-7-14(19)17(25)15(20)8-11/h3-10,25H,2H2,1H3/b22-18-,23-9+
• InChIKey: XUGIHOZXBIIPHY-DRLCKABXSA-N
• XLogP: 5.39
• TPSA: 49.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.20
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(E)-[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol?

The IUPAC name of 2,6-dibromo-4-[(E)-[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135609527) is 2,6-dibromo-4-[(E)-[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol.

What is the SMILES notation for 2,6-dibromo-4-[(E)-[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol?

The canonical SMILES for 2,6-dibromo-4-[(E)-[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol is CC/N=c1\scc(-c2ccc(F)cc2)n1/N=C/c1cc(Br)c(O)c(Br)c1.

What is the InChIKey of 2,6-dibromo-4-[(E)-[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol?

The InChIKey is XUGIHOZXBIIPHY-DRLCKABXSA-N. The full InChI is InChI=1S/C18H14Br2FN3OS/c1-2-22-18-24(16(10-26-18)12-3-5-13(21)6-4-12)23-9-11-7-14(19)17(25)15(20)8-11/h3-10,25H,2H2,1H3/b22-18-,23-9+.

What are the key properties of 2,6-dibromo-4-[(E)-[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol?

2,6-dibromo-4-[(E)-[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 499.20 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dibromo-4-[(E)-[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135609527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).