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

C18H14Br2FN3OS — CID 2409685

IUPAC2,6-dibromo-4-[[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESCC/N=c1\scc(-c2ccc(F)cc2)n1N=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=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?
InChIKeyXUGIHOZXBIIPHY-QNEIFTLZSA-N
MW499.20 g/mol
LogP5.39
Rot. Bonds4

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

2,6-dibromo-4-[[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 2409685) has the molecular formula C18H14Br2FN3OS and a molecular weight of 499.20 g/mol. Its IUPAC name is 2,6-dibromo-4-[[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID2409685
Molecular FormulaC18H14Br2FN3OS
Molecular Weight499.20 g/mol
Exact Mass496.92
IUPAC Name2,6-dibromo-4-[[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESCC/N=c1\scc(-c2ccc(F)cc2)n1N=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=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?
InChIKeyXUGIHOZXBIIPHY-QNEIFTLZSA-N
XLogP5.39
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.20
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-dibromo-4-[(E)-(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135520011
2,6-dibromo-4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135520041
2-[[4-(2-Fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 2393701
2-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135683950
2,6-dibromo-4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135691220
2,6-Dibromo-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 2385653
4-[(E)-[4-(2-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135607469
2,6-Dibromo-4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 2436522
3-[[4-(4-Fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 23828631
3-[[4-(2-Fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 24105345
4-[[4-(2-Fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135551330
4-Bromo-2-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135554004

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 2,6-dibromo-4-[[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol (CID 2409685) is 2,6-dibromo-4-[[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol is CC/N=c1\scc(-c2ccc(F)cc2)n1N=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-[[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is XUGIHOZXBIIPHY-QNEIFTLZSA-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-[[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol?
2,6-dibromo-4-[[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-[[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 2409685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).