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

C13H13Br2N3OS — CID 135759330

IUPAC2,4-dibromo-6-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol
SMILESCC/N=c1\scc(C)n1N=Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C13H13Br2N3OS/c1-3-16-13-18(8(2)7-20-13)17-6-9-4-10(14)5-11(15)12(9)19/h4-7,19H,3H2,1-2H3/b16-13-,17-6?
InChIKeyZQRJHDACPOYEAS-PYQCMJQXSA-N
MW419.14 g/mol
LogP3.89
Rot. Bonds3

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

2,4-dibromo-6-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol (PubChem CID 135759330) has the molecular formula C13H13Br2N3OS and a molecular weight of 419.14 g/mol. Its IUPAC name is 2,4-dibromo-6-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol
PubChem CID135759330
Molecular FormulaC13H13Br2N3OS
Molecular Weight419.14 g/mol
Exact Mass416.91
IUPAC Name2,4-dibromo-6-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol
SMILESCC/N=c1\scc(C)n1N=Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C13H13Br2N3OS/c1-3-16-13-18(8(2)7-20-13)17-6-9-4-10(14)5-11(15)12(9)19/h4-7,19H,3H2,1-2H3/b16-13-,17-6?
InChIKeyZQRJHDACPOYEAS-PYQCMJQXSA-N
XLogP3.89
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.14
LogP ≤ 53.89
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'}

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Related Compounds

4-bromo-2-[[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135548990
4-bromo-2-[(4-methyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135845894
2-ethoxy-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135618841
2,4-dibromo-6-(ethyliminomethyl)phenol
CID 139079595
2,4-dibromo-6-[[4-(4-chlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135704241
(E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine
CID 6904272
2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135581145
(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine;hydrochloride
CID 45356300
4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 135667210
2,4-dibromo-6-[(Z)-[2-methylimino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 136799832
2-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135600858
3-[[4-methyl-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135692917

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol?
The IUPAC name of 2,4-dibromo-6-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol (CID 135759330) is 2,4-dibromo-6-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol is CC/N=c1\scc(C)n1N=Cc1cc(Br)cc(Br)c1O.
What is the InChIKey of 2,4-dibromo-6-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol?
The InChIKey is ZQRJHDACPOYEAS-PYQCMJQXSA-N. The full InChI is InChI=1S/C13H13Br2N3OS/c1-3-16-13-18(8(2)7-20-13)17-6-9-4-10(14)5-11(15)12(9)19/h4-7,19H,3H2,1-2H3/b16-13-,17-6?.
What are the key properties of 2,4-dibromo-6-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol?
2,4-dibromo-6-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol has a molecular weight of 419.14 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol is sourced from PubChem (CID 135759330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).