2-(4-bromo-2-chlorophenoxy)-1,3-benzothiazol-6-amine

C13H8BrClN2OS — CID 63457269

IUPAC2-(4-bromo-2-chlorophenoxy)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(Oc3ccc(Br)cc3Cl)sc2c1
InChIInChI=1S/C13H8BrClN2OS/c14-7-1-4-11(9(15)5-7)18-13-17-10-3-2-8(16)6-12(10)19-13/h1-6H,16H2
InChIKeyLZLTXDBVPYJGLM-UHFFFAOYSA-N
MW355.64 g/mol
LogP5.09
Rot. Bonds2

About 2-(4-bromo-2-chlorophenoxy)-1,3-benzothiazol-6-amine

2-(4-bromo-2-chlorophenoxy)-1,3-benzothiazol-6-amine (PubChem CID 63457269) has the molecular formula C13H8BrClN2OS and a molecular weight of 355.64 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenoxy)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenoxy)-1,3-benzothiazol-6-amine
PubChem CID63457269
Molecular FormulaC13H8BrClN2OS
Molecular Weight355.64 g/mol
Exact Mass353.92
IUPAC Name2-(4-bromo-2-chlorophenoxy)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(Oc3ccc(Br)cc3Cl)sc2c1
InChIInChI=1S/C13H8BrClN2OS/c14-7-1-4-11(9(15)5-7)18-13-17-10-3-2-8(16)6-12(10)19-13/h1-6H,16H2
InChIKeyLZLTXDBVPYJGLM-UHFFFAOYSA-N
XLogP5.09
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.64
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenoxy)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(4-bromo-2-chlorophenoxy)-1,3-benzothiazol-6-amine (CID 63457269) is 2-(4-bromo-2-chlorophenoxy)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(4-bromo-2-chlorophenoxy)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(4-bromo-2-chlorophenoxy)-1,3-benzothiazol-6-amine is Nc1ccc2nc(Oc3ccc(Br)cc3Cl)sc2c1.
What is the InChIKey of 2-(4-bromo-2-chlorophenoxy)-1,3-benzothiazol-6-amine?
The InChIKey is LZLTXDBVPYJGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2OS/c14-7-1-4-11(9(15)5-7)18-13-17-10-3-2-8(16)6-12(10)19-13/h1-6H,16H2.
What are the key properties of 2-(4-bromo-2-chlorophenoxy)-1,3-benzothiazol-6-amine?
2-(4-bromo-2-chlorophenoxy)-1,3-benzothiazol-6-amine has a molecular weight of 355.64 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenoxy)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 63457269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).