2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromophenol

C13H8BrN3OS — CID 754338

IUPAC2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromophenol
SMILESOc1ccc(Br)cc1/C=N/c1cccc2nsnc12
InChIInChI=1S/C13H8BrN3OS/c14-9-4-5-12(18)8(6-9)7-15-10-2-1-3-11-13(10)17-19-16-11/h1-7,18H/b15-7+
InChIKeyRNSDOVHJQGUZTR-VIZOYTHASA-N
MW334.20 g/mol
LogP3.91
Rot. Bonds2

About 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromophenol

2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromophenol (PubChem CID 754338) has the molecular formula C13H8BrN3OS and a molecular weight of 334.20 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromophenol.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromophenol
PubChem CID754338
Molecular FormulaC13H8BrN3OS
Molecular Weight334.20 g/mol
Exact Mass332.96
IUPAC Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromophenol
SMILESOc1ccc(Br)cc1/C=N/c1cccc2nsnc12
InChIInChI=1S/C13H8BrN3OS/c14-9-4-5-12(18)8(6-9)7-15-10-2-1-3-11-13(10)17-19-16-11/h1-7,18H/b15-7+
InChIKeyRNSDOVHJQGUZTR-VIZOYTHASA-N
XLogP3.91
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.91
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-Benzotriazol-1-ylmethyl-4-bromo-phenol
CID 6498134
2-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol
CID 135445498
4-bromo-2-[(E)-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylidenehydrazinylidene]methyl]phenol
CID 136141528
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-5-methylphenol
CID 794146
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-6-bromo-3-chlorophenol
CID 1368744
1-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-6-bromo-2-naphthol
CID 1134228
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-4,6-dibromophenol
CID 1379171
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-4-methylphenol
CID 793990
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-6-bromo-4-chlorophenol
CID 1350304
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-4-bromo-1-naphthol
CID 1378012
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-4-bromo-6-nitrophenol
CID 135858427
6-(Salicylideneamino)-1H-benzotriazole
CID 548523

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromophenol?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromophenol (CID 754338) is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromophenol.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromophenol?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromophenol is Oc1ccc(Br)cc1/C=N/c1cccc2nsnc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromophenol?
The InChIKey is RNSDOVHJQGUZTR-VIZOYTHASA-N. The full InChI is InChI=1S/C13H8BrN3OS/c14-9-4-5-12(18)8(6-9)7-15-10-2-1-3-11-13(10)17-19-16-11/h1-7,18H/b15-7+.
What are the key properties of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromophenol?
2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-bromophenol has a molecular weight of 334.20 g/mol, XLogP of 3.91, 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-bromophenol is sourced from PubChem (CID 754338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).