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

C14H16BrN3O2S — CID 135519891

IUPAC2-bromo-4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol
SMILESCC/N=c1\scc(C)n1/N=C/c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C14H16BrN3O2S/c1-4-16-14-18(9(2)8-21-14)17-7-10-5-11(15)13(19)12(6-10)20-3/h5-8,19H,4H2,1-3H3/b16-14-,17-7+
InChIKeyKZIIEGBODOVEML-KZBGNHQJSA-N
MW370.27 g/mol
LogP3.14
Rot. Bonds4

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

2-bromo-4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol (PubChem CID 135519891) has the molecular formula C14H16BrN3O2S and a molecular weight of 370.27 g/mol. Its IUPAC name is 2-bromo-4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol
PubChem CID135519891
Molecular FormulaC14H16BrN3O2S
Molecular Weight370.27 g/mol
Exact Mass369.01
IUPAC Name2-bromo-4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol
SMILESCC/N=c1\scc(C)n1/N=C/c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C14H16BrN3O2S/c1-4-16-14-18(9(2)8-21-14)17-7-10-5-11(15)13(19)12(6-10)20-3/h5-8,19H,4H2,1-3H3/b16-14-,17-7+
InChIKeyKZIIEGBODOVEML-KZBGNHQJSA-N
XLogP3.14
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-bromo-4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol (CID 135519891) is 2-bromo-4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-bromo-4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-bromo-4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol is CC/N=c1\scc(C)n1/N=C/c1cc(Br)c(O)c(OC)c1.
What is the InChIKey of 2-bromo-4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol?
The InChIKey is KZIIEGBODOVEML-KZBGNHQJSA-N. The full InChI is InChI=1S/C14H16BrN3O2S/c1-4-16-14-18(9(2)8-21-14)17-7-10-5-11(15)13(19)12(6-10)20-3/h5-8,19H,4H2,1-3H3/b16-14-,17-7+.
What are the key properties of 2-bromo-4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol?
2-bromo-4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol has a molecular weight of 370.27 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 135519891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).