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

C20H19Br2N3O3S — CID 135581145

IUPAC2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESCC/N=c1\scc(-c2ccc(OC)cc2OC)n1N=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C20H19Br2N3O3S/c1-4-23-20-25(24-10-12-7-15(21)19(26)16(22)8-12)17(11-29-20)14-6-5-13(27-2)9-18(14)28-3/h5-11,26H,4H2,1-3H3/b23-20-,24-10?
InChIKeyZQFXEHRUFRHSMJ-AUSURFIWSA-N
MW541.27 g/mol
LogP5.27
Rot. Bonds6

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

2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135581145) has the molecular formula C20H19Br2N3O3S and a molecular weight of 541.27 g/mol. Its IUPAC name is 2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID135581145
Molecular FormulaC20H19Br2N3O3S
Molecular Weight541.27 g/mol
Exact Mass538.95
IUPAC Name2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESCC/N=c1\scc(-c2ccc(OC)cc2OC)n1N=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C20H19Br2N3O3S/c1-4-23-20-25(24-10-12-7-15(21)19(26)16(22)8-12)17(11-29-20)14-6-5-13(27-2)9-18(14)28-3/h5-11,26H,4H2,1-3H3/b23-20-,24-10?
InChIKeyZQFXEHRUFRHSMJ-AUSURFIWSA-N
XLogP5.27
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.27
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135600858
2-bromo-4-[[4-(2,4-dimethoxyphenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135556373
2,6-dibromo-4-[[4-(2-methoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135843358
2-bromo-6-methoxy-4-[(E)-[4-(4-methoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135691252
4-(2,4-dimethoxyphenyl)-N-ethyl-3-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-imine
CID 135755880
5-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol
CID 23931194
4-bromo-2-[[4-(2,4-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135778653
1-[[4-(2,5-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]naphthalen-2-ol
CID 135776075
2-bromo-4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135691072
4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135841026
(Z)-N-ethyl-4-(2-fluorophenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 7974902
2-bromo-4-[[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135556508

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135581145) is 2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol is CC/N=c1\scc(-c2ccc(OC)cc2OC)n1N=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is ZQFXEHRUFRHSMJ-AUSURFIWSA-N. The full InChI is InChI=1S/C20H19Br2N3O3S/c1-4-23-20-25(24-10-12-7-15(21)19(26)16(22)8-12)17(11-29-20)14-6-5-13(27-2)9-18(14)28-3/h5-11,26H,4H2,1-3H3/b23-20-,24-10?.
What are the key properties of 2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 541.27 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135581145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).