4-bromo-2-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol

C20H17BrFN3OS — CID 135554004

IUPAC4-bromo-2-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC=C(C)C/N=c1\scc(-c2ccccc2F)n1N=Cc1cc(Br)ccc1O
InChIInChI=1S/C20H17BrFN3OS/c1-13(2)10-23-20-25(24-11-14-9-15(21)7-8-19(14)26)18(12-27-20)16-5-3-4-6-17(16)22/h3-9,11-12,26H,1,10H2,2H3/b23-20-,24-11?
InChIKeyNYPABKIKGHRBPT-IAMPVFOGSA-N
MW446.35 g/mol
LogP5.18
Rot. Bonds5

About 4-bromo-2-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol

4-bromo-2-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135554004) has the molecular formula C20H17BrFN3OS and a molecular weight of 446.35 g/mol. Its IUPAC name is 4-bromo-2-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID135554004
Molecular FormulaC20H17BrFN3OS
Molecular Weight446.35 g/mol
Exact Mass445.03
IUPAC Name4-bromo-2-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC=C(C)C/N=c1\scc(-c2ccccc2F)n1N=Cc1cc(Br)ccc1O
InChIInChI=1S/C20H17BrFN3OS/c1-13(2)10-23-20-25(24-11-14-9-15(21)7-8-19(14)26)18(12-27-20)16-5-3-4-6-17(16)22/h3-9,11-12,26H,1,10H2,2H3/b23-20-,24-11?
InChIKeyNYPABKIKGHRBPT-IAMPVFOGSA-N
XLogP5.18
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.35
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135554004) is 4-bromo-2-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol is C=C(C)C/N=c1\scc(-c2ccccc2F)n1N=Cc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is NYPABKIKGHRBPT-IAMPVFOGSA-N. The full InChI is InChI=1S/C20H17BrFN3OS/c1-13(2)10-23-20-25(24-11-14-9-15(21)7-8-19(14)26)18(12-27-20)16-5-3-4-6-17(16)22/h3-9,11-12,26H,1,10H2,2H3/b23-20-,24-11?.
What are the key properties of 4-bromo-2-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol?
4-bromo-2-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 446.35 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135554004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).