4-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-amine

C12H8BrN3OS — CID 59735755

IUPAC4-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-amine
SMILESNc1nc2c(Oc3cncc(Br)c3)cccc2s1
InChIInChI=1S/C12H8BrN3OS/c13-7-4-8(6-15-5-7)17-9-2-1-3-10-11(9)16-12(14)18-10/h1-6H,(H2,14,16)
InChIKeyILSWJSTYBUBTRU-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.83
Rot. Bonds2

About 4-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-amine

4-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-amine (PubChem CID 59735755) has the molecular formula C12H8BrN3OS and a molecular weight of 322.19 g/mol. Its IUPAC name is 4-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-amine
PubChem CID59735755
Molecular FormulaC12H8BrN3OS
Molecular Weight322.19 g/mol
Exact Mass320.96
IUPAC Name4-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-amine
SMILESNc1nc2c(Oc3cncc(Br)c3)cccc2s1
InChIInChI=1S/C12H8BrN3OS/c13-7-4-8(6-15-5-7)17-9-2-1-3-10-11(9)16-12(14)18-10/h1-6H,(H2,14,16)
InChIKeyILSWJSTYBUBTRU-UHFFFAOYSA-N
XLogP3.83
TPSA61.03 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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-amine (CID 59735755) is 4-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-amine is Nc1nc2c(Oc3cncc(Br)c3)cccc2s1.
What is the InChIKey of 4-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-amine?
The InChIKey is ILSWJSTYBUBTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3OS/c13-7-4-8(6-15-5-7)17-9-2-1-3-10-11(9)16-12(14)18-10/h1-6H,(H2,14,16).
What are the key properties of 4-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-amine?
4-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-amine has a molecular weight of 322.19 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 59735755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).