2-[(5-bromo-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine

C12H8BrN3OS — CID 61371805

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(Sc3ccc(Br)cn3)oc2c1
InChIInChI=1S/C12H8BrN3OS/c13-7-1-4-11(15-6-7)18-12-16-9-3-2-8(14)5-10(9)17-12/h1-6H,14H2
InChIKeyASJZFBIDQIOZJY-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.72
Rot. Bonds2

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine

2-[(5-bromo-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine (PubChem CID 61371805) has the molecular formula C12H8BrN3OS and a molecular weight of 322.19 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine
PubChem CID61371805
Molecular FormulaC12H8BrN3OS
Molecular Weight322.19 g/mol
Exact Mass320.96
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(Sc3ccc(Br)cn3)oc2c1
InChIInChI=1S/C12H8BrN3OS/c13-7-1-4-11(15-6-7)18-12-16-9-3-2-8(14)5-10(9)17-12/h1-6H,14H2
InChIKeyASJZFBIDQIOZJY-UHFFFAOYSA-N
XLogP3.72
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)sulfanyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine (CID 61371805) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine is Nc1ccc2nc(Sc3ccc(Br)cn3)oc2c1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine?
The InChIKey is ASJZFBIDQIOZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3OS/c13-7-1-4-11(15-6-7)18-12-16-9-3-2-8(14)5-10(9)17-12/h1-6H,14H2.
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine?
2-[(5-bromo-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine has a molecular weight of 322.19 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 61371805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).