2-amino-5-(5-bromo-1,3-benzothiazol-2-yl)phenol

C13H9BrN2OS — CID 60837711

IUPAC2-amino-5-(5-bromo-1,3-benzothiazol-2-yl)phenol
SMILESNc1ccc(-c2nc3cc(Br)ccc3s2)cc1O
InChIInChI=1S/C13H9BrN2OS/c14-8-2-4-12-10(6-8)16-13(18-12)7-1-3-9(15)11(17)5-7/h1-6,17H,15H2
InChIKeyWNWMBMAAUBZIRJ-UHFFFAOYSA-N
MW321.20 g/mol
LogP4.01
Rot. Bonds1

About 2-amino-5-(5-bromo-1,3-benzothiazol-2-yl)phenol

2-amino-5-(5-bromo-1,3-benzothiazol-2-yl)phenol (PubChem CID 60837711) has the molecular formula C13H9BrN2OS and a molecular weight of 321.20 g/mol. Its IUPAC name is 2-amino-5-(5-bromo-1,3-benzothiazol-2-yl)phenol.

Molecular Properties

Compound Name2-amino-5-(5-bromo-1,3-benzothiazol-2-yl)phenol
PubChem CID60837711
Molecular FormulaC13H9BrN2OS
Molecular Weight321.20 g/mol
Exact Mass319.96
IUPAC Name2-amino-5-(5-bromo-1,3-benzothiazol-2-yl)phenol
SMILESNc1ccc(-c2nc3cc(Br)ccc3s2)cc1O
InChIInChI=1S/C13H9BrN2OS/c14-8-2-4-12-10(6-8)16-13(18-12)7-1-3-9(15)11(17)5-7/h1-6,17H,15H2
InChIKeyWNWMBMAAUBZIRJ-UHFFFAOYSA-N
XLogP4.01
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-5-(5-bromo-1,3-benzothiazol-2-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine
CID 107811559
5-(5-bromo-1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 112730271
4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane
CID 142943002
2-(5-bromo-1,3-benzothiazol-2-yl)-3-fluorophenol
CID 136789792
4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline
CID 79520494
2-bromo-5-(5-methyl-1,3-benzothiazol-2-yl)aniline
CID 107813631
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
4-(5-bromo-1,3-benzothiazol-2-yl)-3-chloroaniline
CID 61398960
2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline
CID 63110987
5-(1,3-benzothiazol-2-yl)-2-bromoaniline
CID 762786
2-amino-5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)phenol
CID 60837055
2-[4-(5-bromo-1,3-benzothiazol-2-yl)imidazol-1-yl]ethanamine
CID 107495956

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(5-bromo-1,3-benzothiazol-2-yl)phenol?
The IUPAC name of 2-amino-5-(5-bromo-1,3-benzothiazol-2-yl)phenol (CID 60837711) is 2-amino-5-(5-bromo-1,3-benzothiazol-2-yl)phenol.
What is the SMILES notation for 2-amino-5-(5-bromo-1,3-benzothiazol-2-yl)phenol?
The canonical SMILES for 2-amino-5-(5-bromo-1,3-benzothiazol-2-yl)phenol is Nc1ccc(-c2nc3cc(Br)ccc3s2)cc1O.
What is the InChIKey of 2-amino-5-(5-bromo-1,3-benzothiazol-2-yl)phenol?
The InChIKey is WNWMBMAAUBZIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2OS/c14-8-2-4-12-10(6-8)16-13(18-12)7-1-3-9(15)11(17)5-7/h1-6,17H,15H2.
What are the key properties of 2-amino-5-(5-bromo-1,3-benzothiazol-2-yl)phenol?
2-amino-5-(5-bromo-1,3-benzothiazol-2-yl)phenol has a molecular weight of 321.20 g/mol, XLogP of 4.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(5-bromo-1,3-benzothiazol-2-yl)phenol is sourced from PubChem (CID 60837711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).