N-(3,5-dibromophenyl)-1-oxo-1,2-benzothiazol-3-amine

C13H8Br2N2OS — CID 156781449

IUPACN-(3,5-dibromophenyl)-1-oxo-1,2-benzothiazol-3-amine
SMILESO=S1N=C(Nc2cc(Br)cc(Br)c2)c2ccccc21
InChIInChI=1S/C13H8Br2N2OS/c14-8-5-9(15)7-10(6-8)16-13-11-3-1-2-4-12(11)19(18)17-13/h1-7H,(H,16,17)
InChIKeyMSBZSLACNJJLDD-UHFFFAOYSA-N
MW400.10 g/mol
LogP4.11
Rot. Bonds1

About N-(3,5-dibromophenyl)-1-oxo-1,2-benzothiazol-3-amine

N-(3,5-dibromophenyl)-1-oxo-1,2-benzothiazol-3-amine (PubChem CID 156781449) has the molecular formula C13H8Br2N2OS and a molecular weight of 400.10 g/mol. Its IUPAC name is N-(3,5-dibromophenyl)-1-oxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(3,5-dibromophenyl)-1-oxo-1,2-benzothiazol-3-amine
PubChem CID156781449
Molecular FormulaC13H8Br2N2OS
Molecular Weight400.10 g/mol
Exact Mass397.87
IUPAC NameN-(3,5-dibromophenyl)-1-oxo-1,2-benzothiazol-3-amine
SMILESO=S1N=C(Nc2cc(Br)cc(Br)c2)c2ccccc21
InChIInChI=1S/C13H8Br2N2OS/c14-8-5-9(15)7-10(6-8)16-13-11-3-1-2-4-12(11)19(18)17-13/h1-7H,(H,16,17)
InChIKeyMSBZSLACNJJLDD-UHFFFAOYSA-N
XLogP4.11
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.10
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(3,5-dibromophenyl)-1-oxo-1,2-benzothiazol-3-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 N-(3,5-dibromophenyl)-1-oxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-(3,5-dibromophenyl)-1-oxo-1,2-benzothiazol-3-amine (CID 156781449) is N-(3,5-dibromophenyl)-1-oxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-(3,5-dibromophenyl)-1-oxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-(3,5-dibromophenyl)-1-oxo-1,2-benzothiazol-3-amine is O=S1N=C(Nc2cc(Br)cc(Br)c2)c2ccccc21.
What is the InChIKey of N-(3,5-dibromophenyl)-1-oxo-1,2-benzothiazol-3-amine?
The InChIKey is MSBZSLACNJJLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2N2OS/c14-8-5-9(15)7-10(6-8)16-13-11-3-1-2-4-12(11)19(18)17-13/h1-7H,(H,16,17).
What are the key properties of N-(3,5-dibromophenyl)-1-oxo-1,2-benzothiazol-3-amine?
N-(3,5-dibromophenyl)-1-oxo-1,2-benzothiazol-3-amine has a molecular weight of 400.10 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dibromophenyl)-1-oxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 156781449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).