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

C19H15BrFN3OS — CID 135709611

IUPAC4-bromo-2-[[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)ccc1O
InChIInChI=1S/C19H15BrFN3OS/c1-2-9-22-19-24(23-11-14-10-15(20)5-8-18(14)25)17(12-26-19)13-3-6-16(21)7-4-13/h2-8,10-12,25H,1,9H2/b22-19-,23-11?
InChIKeyZSEJCCXXBYIICZ-ZPHUFRHYSA-N
MW432.32 g/mol
LogP4.79
Rot. Bonds5

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

4-bromo-2-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135709611) has the molecular formula C19H15BrFN3OS and a molecular weight of 432.32 g/mol. Its IUPAC name is 4-bromo-2-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID135709611
Molecular FormulaC19H15BrFN3OS
Molecular Weight432.32 g/mol
Exact Mass431.01
IUPAC Name4-bromo-2-[[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)ccc1O
InChIInChI=1S/C19H15BrFN3OS/c1-2-9-22-19-24(23-11-14-10-15(20)5-8-18(14)25)17(12-26-19)13-3-6-16(21)7-4-13/h2-8,10-12,25H,1,9H2/b22-19-,23-11?
InChIKeyZSEJCCXXBYIICZ-ZPHUFRHYSA-N
XLogP4.79
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 54.79
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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Related Compounds

2-[(E)-(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135691245
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
4-[(E)-[4-(2-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135607469
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
3-[[4-(4-Fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 23737369
3-[[4-(2-Fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 23765995
3-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23823089
3-[[4-(4-Fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 23828631
3-[[4-(2-Fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 23879874

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135709611) is 4-bromo-2-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[[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)ccc1O.
What is the InChIKey of 4-bromo-2-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is ZSEJCCXXBYIICZ-ZPHUFRHYSA-N. The full InChI is InChI=1S/C19H15BrFN3OS/c1-2-9-22-19-24(23-11-14-10-15(20)5-8-18(14)25)17(12-26-19)13-3-6-16(21)7-4-13/h2-8,10-12,25H,1,9H2/b22-19-,23-11?.
What are the key properties of 4-bromo-2-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
4-bromo-2-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 432.32 g/mol, XLogP of 4.79, 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-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135709611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).