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

C13H13Br2N3OS — CID 2385653

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

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

2,6-dibromo-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol (PubChem CID 2385653) has the molecular formula C13H13Br2N3OS and a molecular weight of 419.14 g/mol. Its IUPAC name is 2,6-dibromo-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol
PubChem CID2385653
Molecular FormulaC13H13Br2N3OS
Molecular Weight419.14 g/mol
Exact Mass416.91
IUPAC Name2,6-dibromo-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol
SMILESCC/N=c1\scc(C)n1N=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C13H13Br2N3OS/c1-3-16-13-18(8(2)7-20-13)17-6-9-4-10(14)12(19)11(15)5-9/h4-7,19H,3H2,1-2H3/b16-13-,17-6?
InChIKeyTWZWSYQVQPXASP-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_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 2,6-dibromo-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol (CID 2385653) is 2,6-dibromo-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol is CC/N=c1\scc(C)n1N=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol?
The InChIKey is TWZWSYQVQPXASP-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)12(19)11(15)5-9/h4-7,19H,3H2,1-2H3/b16-13-,17-6?.
What are the key properties of 2,6-dibromo-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol?
2,6-dibromo-4-[(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 2,6-dibromo-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol is sourced from PubChem (CID 2385653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).