2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromo-3-chlorophenol

C13H7BrClN3OS — CID 1368744

IUPAC2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromo-3-chlorophenol
SMILESOc1c(Br)ccc(Cl)c1/C=N/c1cccc2nsnc12
InChIInChI=1S/C13H7BrClN3OS/c14-8-4-5-9(15)7(13(8)19)6-16-10-2-1-3-11-12(10)18-20-17-11/h1-6,19H/b16-6+
InChIKeyAOFFREIFOSUHFG-OMCISZLKSA-N
MW368.64 g/mol
LogP4.56
Rot. Bonds2

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

2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromo-3-chlorophenol (PubChem CID 1368744) has the molecular formula C13H7BrClN3OS and a molecular weight of 368.64 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromo-3-chlorophenol.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromo-3-chlorophenol
PubChem CID1368744
Molecular FormulaC13H7BrClN3OS
Molecular Weight368.64 g/mol
Exact Mass366.92
IUPAC Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromo-3-chlorophenol
SMILESOc1c(Br)ccc(Cl)c1/C=N/c1cccc2nsnc12
InChIInChI=1S/C13H7BrClN3OS/c14-8-4-5-9(15)7(13(8)19)6-16-10-2-1-3-11-12(10)18-20-17-11/h1-6,19H/b16-6+
InChIKeyAOFFREIFOSUHFG-OMCISZLKSA-N
XLogP4.56
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.64
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-4-chlorophenol
CID 779833
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-4-bromophenol
CID 754338
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-4,6-dibromophenol
CID 1379171
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-6-bromo-4-chlorophenol
CID 1350304
2-(2H-benzotriazol-5-yliminomethyl)-6-bromo-4-chlorophenol
CID 136960014

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromo-3-chlorophenol?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromo-3-chlorophenol (CID 1368744) is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromo-3-chlorophenol.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromo-3-chlorophenol?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromo-3-chlorophenol is Oc1c(Br)ccc(Cl)c1/C=N/c1cccc2nsnc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromo-3-chlorophenol?
The InChIKey is AOFFREIFOSUHFG-OMCISZLKSA-N. The full InChI is InChI=1S/C13H7BrClN3OS/c14-8-4-5-9(15)7(13(8)19)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)-6-bromo-3-chlorophenol?
2-(2,1,3-benzothiadiazol-4-yliminomethyl)-6-bromo-3-chlorophenol has a molecular weight of 368.64 g/mol, XLogP of 4.56, 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)-6-bromo-3-chlorophenol is sourced from PubChem (CID 1368744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).