6-pyridin-4-yl-1,3-benzothiazol-2-amine

C12H9N3S — CID 53318615

IUPAC6-pyridin-4-yl-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3ccncc3)cc2s1
InChIInChI=1S/C12H9N3S/c13-12-15-10-2-1-9(7-11(10)16-12)8-3-5-14-6-4-8/h1-7H,(H2,13,15)
InChIKeyJDPMTRLFCSHYGB-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.94
Rot. Bonds1

About 6-pyridin-4-yl-1,3-benzothiazol-2-amine

6-pyridin-4-yl-1,3-benzothiazol-2-amine (PubChem CID 53318615) has the molecular formula C12H9N3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 6-pyridin-4-yl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-pyridin-4-yl-1,3-benzothiazol-2-amine
PubChem CID53318615
Molecular FormulaC12H9N3S
Molecular Weight227.29 g/mol
Exact Mass227.05
IUPAC Name6-pyridin-4-yl-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3ccncc3)cc2s1
InChIInChI=1S/C12H9N3S/c13-12-15-10-2-1-9(7-11(10)16-12)8-3-5-14-6-4-8/h1-7H,(H2,13,15)
InChIKeyJDPMTRLFCSHYGB-UHFFFAOYSA-N
XLogP2.94
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-pyridin-4-yl-1,3-benzothiazol-2-amine?
The IUPAC name of 6-pyridin-4-yl-1,3-benzothiazol-2-amine (CID 53318615) is 6-pyridin-4-yl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-pyridin-4-yl-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-pyridin-4-yl-1,3-benzothiazol-2-amine is Nc1nc2ccc(-c3ccncc3)cc2s1.
What is the InChIKey of 6-pyridin-4-yl-1,3-benzothiazol-2-amine?
The InChIKey is JDPMTRLFCSHYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S/c13-12-15-10-2-1-9(7-11(10)16-12)8-3-5-14-6-4-8/h1-7H,(H2,13,15).
What are the key properties of 6-pyridin-4-yl-1,3-benzothiazol-2-amine?
6-pyridin-4-yl-1,3-benzothiazol-2-amine has a molecular weight of 227.29 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-4-yl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 53318615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).