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

C12H9N3S — CID 51003380

IUPAC5-pyridin-4-yl-1,3-benzothiazol-2-amine
SMILESNc1nc2cc(-c3ccncc3)ccc2s1
InChIInChI=1S/C12H9N3S/c13-12-15-10-7-9(1-2-11(10)16-12)8-3-5-14-6-4-8/h1-7H,(H2,13,15)
InChIKeyDLDFPMAJUXWLLG-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.94
Rot. Bonds1

About 5-pyridin-4-yl-1,3-benzothiazol-2-amine

5-pyridin-4-yl-1,3-benzothiazol-2-amine (PubChem CID 51003380) has the molecular formula C12H9N3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 5-pyridin-4-yl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-pyridin-4-yl-1,3-benzothiazol-2-amine
PubChem CID51003380
Molecular FormulaC12H9N3S
Molecular Weight227.29 g/mol
Exact Mass227.05
IUPAC Name5-pyridin-4-yl-1,3-benzothiazol-2-amine
SMILESNc1nc2cc(-c3ccncc3)ccc2s1
InChIInChI=1S/C12H9N3S/c13-12-15-10-7-9(1-2-11(10)16-12)8-3-5-14-6-4-8/h1-7H,(H2,13,15)
InChIKeyDLDFPMAJUXWLLG-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 5-pyridin-4-yl-1,3-benzothiazol-2-amine?
The IUPAC name of 5-pyridin-4-yl-1,3-benzothiazol-2-amine (CID 51003380) is 5-pyridin-4-yl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-pyridin-4-yl-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-pyridin-4-yl-1,3-benzothiazol-2-amine is Nc1nc2cc(-c3ccncc3)ccc2s1.
What is the InChIKey of 5-pyridin-4-yl-1,3-benzothiazol-2-amine?
The InChIKey is DLDFPMAJUXWLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S/c13-12-15-10-7-9(1-2-11(10)16-12)8-3-5-14-6-4-8/h1-7H,(H2,13,15).
What are the key properties of 5-pyridin-4-yl-1,3-benzothiazol-2-amine?
5-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 5-pyridin-4-yl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 51003380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).