2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4,6-dibromophenol

C13H7Br2N3OS — CID 1379171

IUPAC2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4,6-dibromophenol
SMILESOc1c(Br)cc(Br)cc1/C=N/c1cccc2nsnc12
InChIInChI=1S/C13H7Br2N3OS/c14-8-4-7(13(19)9(15)5-8)6-16-10-2-1-3-11-12(10)18-20-17-11/h1-6,19H/b16-6+
InChIKeyVDYQXGCRQJRADV-OMCISZLKSA-N
MW413.09 g/mol
LogP4.67
Rot. Bonds2

About 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4,6-dibromophenol

2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4,6-dibromophenol (PubChem CID 1379171) has the molecular formula C13H7Br2N3OS and a molecular weight of 413.09 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4,6-dibromophenol.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4,6-dibromophenol
PubChem CID1379171
Molecular FormulaC13H7Br2N3OS
Molecular Weight413.09 g/mol
Exact Mass410.87
IUPAC Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4,6-dibromophenol
SMILESOc1c(Br)cc(Br)cc1/C=N/c1cccc2nsnc12
InChIInChI=1S/C13H7Br2N3OS/c14-8-4-7(13(19)9(15)5-8)6-16-10-2-1-3-11-12(10)18-20-17-11/h1-6,19H/b16-6+
InChIKeyVDYQXGCRQJRADV-OMCISZLKSA-N
XLogP4.67
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.09
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4,6-dibromophenol?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4,6-dibromophenol (CID 1379171) is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4,6-dibromophenol.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4,6-dibromophenol?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4,6-dibromophenol is Oc1c(Br)cc(Br)cc1/C=N/c1cccc2nsnc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4,6-dibromophenol?
The InChIKey is VDYQXGCRQJRADV-OMCISZLKSA-N. The full InChI is InChI=1S/C13H7Br2N3OS/c14-8-4-7(13(19)9(15)5-8)6-16-10-2-1-3-11-12(10)18-20-17-11/h1-6,19H/b16-6+.
What are the key properties of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4,6-dibromophenol?
2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4,6-dibromophenol has a molecular weight of 413.09 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4,6-dibromophenol is sourced from PubChem (CID 1379171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).