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

C19H14Br2FN3OS — CID 135856289

IUPAC2,6-dibromo-4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC=CC/N=c1\scc(-c2ccc(F)cc2)n1N=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C19H14Br2FN3OS/c1-2-7-23-19-25(17(11-27-19)13-3-5-14(22)6-4-13)24-10-12-8-15(20)18(26)16(21)9-12/h2-6,8-11,26H,1,7H2/b23-19-,24-10?
InChIKeyFUFVYYWDIHYNST-SZHLTEBRSA-N
MW511.21 g/mol
LogP5.56
Rot. Bonds5

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

2,6-dibromo-4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135856289) has the molecular formula C19H14Br2FN3OS and a molecular weight of 511.21 g/mol. Its IUPAC name is 2,6-dibromo-4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID135856289
Molecular FormulaC19H14Br2FN3OS
Molecular Weight511.21 g/mol
Exact Mass508.92
IUPAC Name2,6-dibromo-4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC=CC/N=c1\scc(-c2ccc(F)cc2)n1N=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C19H14Br2FN3OS/c1-2-7-23-19-25(17(11-27-19)13-3-5-14(22)6-4-13)24-10-12-8-15(20)18(26)16(21)9-12/h2-6,8-11,26H,1,7H2/b23-19-,24-10?
InChIKeyFUFVYYWDIHYNST-SZHLTEBRSA-N
XLogP5.56
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.21
LogP ≤ 55.56
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'}, {'alert_name': 'isolated_alkene', '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
2,6-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
2,6-Dibromo-4-[[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 2409685
2,6-Dibromo-4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 2436522
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
4-[[4-(4-Fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135573800
4-[[4-(4-Fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135573818
4-[[4-(2-Fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135584278
4-[[2-Ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135593063

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 2,6-dibromo-4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135856289) is 2,6-dibromo-4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol is C=CC/N=c1\scc(-c2ccc(F)cc2)n1N=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is FUFVYYWDIHYNST-SZHLTEBRSA-N. The full InChI is InChI=1S/C19H14Br2FN3OS/c1-2-7-23-19-25(17(11-27-19)13-3-5-14(22)6-4-13)24-10-12-8-15(20)18(26)16(21)9-12/h2-6,8-11,26H,1,7H2/b23-19-,24-10?.
What are the key properties of 2,6-dibromo-4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
2,6-dibromo-4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 511.21 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135856289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).