2-(5-bromo-2-pyridinyl)-1,3-benzothiazol-6-amine

C12H8BrN3S — CID 66201515

IUPAC2-(5-bromo-2-pyridinyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(-c3ccc(Br)cn3)sc2c1
InChIInChI=1S/C12H8BrN3S/c13-7-1-3-10(15-6-7)12-16-9-4-2-8(14)5-11(9)17-12/h1-6H,14H2
InChIKeySJQMBOHUANRUHP-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.70
Rot. Bonds1

About 2-(5-bromo-2-pyridinyl)-1,3-benzothiazol-6-amine

2-(5-bromo-2-pyridinyl)-1,3-benzothiazol-6-amine (PubChem CID 66201515) has the molecular formula C12H8BrN3S and a molecular weight of 306.19 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-1,3-benzothiazol-6-amine
PubChem CID66201515
Molecular FormulaC12H8BrN3S
Molecular Weight306.19 g/mol
Exact Mass304.96
IUPAC Name2-(5-bromo-2-pyridinyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(-c3ccc(Br)cn3)sc2c1
InChIInChI=1S/C12H8BrN3S/c13-7-1-3-10(15-6-7)12-16-9-4-2-8(14)5-11(9)17-12/h1-6H,14H2
InChIKeySJQMBOHUANRUHP-UHFFFAOYSA-N
XLogP3.70
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.70
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-(5-bromo-2-pyridinyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-1,3-benzothiazol-6-amine (CID 66201515) is 2-(5-bromo-2-pyridinyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-1,3-benzothiazol-6-amine is Nc1ccc2nc(-c3ccc(Br)cn3)sc2c1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-1,3-benzothiazol-6-amine?
The InChIKey is SJQMBOHUANRUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3S/c13-7-1-3-10(15-6-7)12-16-9-4-2-8(14)5-11(9)17-12/h1-6H,14H2.
What are the key properties of 2-(5-bromo-2-pyridinyl)-1,3-benzothiazol-6-amine?
2-(5-bromo-2-pyridinyl)-1,3-benzothiazol-6-amine has a molecular weight of 306.19 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 66201515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).