2-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol

C24H22BrN3O3S — CID 135600858

IUPAC2-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
SMILESCC/N=c1\scc(-c2ccc3cc(OC)ccc3c2)n1N=Cc1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C24H22BrN3O3S/c1-4-26-24-28(27-13-15-9-20(25)23(29)22(10-15)31-3)21(14-32-24)18-6-5-17-12-19(30-2)8-7-16(17)11-18/h5-14,29H,4H2,1-3H3/b26-24-,27-13?
InChIKeyIHJOXYHFJMNLKX-JGTQMVLWSA-N
MW512.43 g/mol
LogP5.66
Rot. Bonds6

About 2-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol

2-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol (PubChem CID 135600858) has the molecular formula C24H22BrN3O3S and a molecular weight of 512.43 g/mol. Its IUPAC name is 2-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
PubChem CID135600858
Molecular FormulaC24H22BrN3O3S
Molecular Weight512.43 g/mol
Exact Mass511.06
IUPAC Name2-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
SMILESCC/N=c1\scc(-c2ccc3cc(OC)ccc3c2)n1N=Cc1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C24H22BrN3O3S/c1-4-26-24-28(27-13-15-9-20(25)23(29)22(10-15)31-3)21(14-32-24)18-6-5-17-12-19(30-2)8-7-16(17)11-18/h5-14,29H,4H2,1-3H3/b26-24-,27-13?
InChIKeyIHJOXYHFJMNLKX-JGTQMVLWSA-N
XLogP5.66
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.43
LogP ≤ 55.66
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

5-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol
CID 23931194
2-bromo-6-methoxy-4-[(E)-[4-(4-methoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135691252
2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135581145
2-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135837564
5-[2-ethylimino-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
CID 135775954
2-bromo-6-methoxy-4-[(2-methylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135760996
2-bromo-6-methoxy-4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135838830
2-bromo-4-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135606211
2-bromo-4-[[4-(2,4-dimethoxyphenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135556373
4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2365286
2-bromo-4-[[2-(4-fluorophenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135553714
2-bromo-4-[[4-(furan-2-yl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135718881

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol (CID 135600858) is 2-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol is CC/N=c1\scc(-c2ccc3cc(OC)ccc3c2)n1N=Cc1cc(Br)c(O)c(OC)c1.
What is the InChIKey of 2-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?
The InChIKey is IHJOXYHFJMNLKX-JGTQMVLWSA-N. The full InChI is InChI=1S/C24H22BrN3O3S/c1-4-26-24-28(27-13-15-9-20(25)23(29)22(10-15)31-3)21(14-32-24)18-6-5-17-12-19(30-2)8-7-16(17)11-18/h5-14,29H,4H2,1-3H3/b26-24-,27-13?.
What are the key properties of 2-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?
2-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol has a molecular weight of 512.43 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 135600858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).