2-(2-bromophenyl)sulfanyl-1,3-benzoxazol-6-amine

C13H9BrN2OS — CID 79883045

IUPAC2-(2-bromophenyl)sulfanyl-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(Sc3ccccc3Br)oc2c1
InChIInChI=1S/C13H9BrN2OS/c14-9-3-1-2-4-12(9)18-13-16-10-6-5-8(15)7-11(10)17-13/h1-7H,15H2
InChIKeyGEOKVSJUUUISEE-UHFFFAOYSA-N
MW321.20 g/mol
LogP4.32
Rot. Bonds2

About 2-(2-bromophenyl)sulfanyl-1,3-benzoxazol-6-amine

2-(2-bromophenyl)sulfanyl-1,3-benzoxazol-6-amine (PubChem CID 79883045) has the molecular formula C13H9BrN2OS and a molecular weight of 321.20 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-1,3-benzoxazol-6-amine
PubChem CID79883045
Molecular FormulaC13H9BrN2OS
Molecular Weight321.20 g/mol
Exact Mass319.96
IUPAC Name2-(2-bromophenyl)sulfanyl-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(Sc3ccccc3Br)oc2c1
InChIInChI=1S/C13H9BrN2OS/c14-9-3-1-2-4-12(9)18-13-16-10-6-5-8(15)7-11(10)17-13/h1-7H,15H2
InChIKeyGEOKVSJUUUISEE-UHFFFAOYSA-N
XLogP4.32
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-bromophenyl)sulfanyl-1,3-benzoxazol-6-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-1,3-benzoxazol-6-amine (CID 79883045) is 2-(2-bromophenyl)sulfanyl-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-1,3-benzoxazol-6-amine is Nc1ccc2nc(Sc3ccccc3Br)oc2c1.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-1,3-benzoxazol-6-amine?
The InChIKey is GEOKVSJUUUISEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2OS/c14-9-3-1-2-4-12(9)18-13-16-10-6-5-8(15)7-11(10)17-13/h1-7H,15H2.
What are the key properties of 2-(2-bromophenyl)sulfanyl-1,3-benzoxazol-6-amine?
2-(2-bromophenyl)sulfanyl-1,3-benzoxazol-6-amine has a molecular weight of 321.20 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-1,3-benzoxazol-6-amine is sourced from PubChem (CID 79883045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).