6-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine

C13H11N3S — CID 8934594

IUPAC6-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(Cc3ccncc3)cc2s1
InChIInChI=1S/C13H11N3S/c14-13-16-11-2-1-10(8-12(11)17-13)7-9-3-5-15-6-4-9/h1-6,8H,7H2,(H2,14,16)
InChIKeyXIWAMBTXUMQNQI-UHFFFAOYSA-N
MW241.32 g/mol
LogP2.86
Rot. Bonds2

About 6-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine

6-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine (PubChem CID 8934594) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 6-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine
PubChem CID8934594
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name6-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(Cc3ccncc3)cc2s1
InChIInChI=1S/C13H11N3S/c14-13-16-11-2-1-10(8-12(11)17-13)7-9-3-5-15-6-4-9/h1-6,8H,7H2,(H2,14,16)
InChIKeyXIWAMBTXUMQNQI-UHFFFAOYSA-N
XLogP2.86
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine (CID 8934594) is 6-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine is Nc1nc2ccc(Cc3ccncc3)cc2s1.
What is the InChIKey of 6-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine?
The InChIKey is XIWAMBTXUMQNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c14-13-16-11-2-1-10(8-12(11)17-13)7-9-3-5-15-6-4-9/h1-6,8H,7H2,(H2,14,16).
What are the key properties of 6-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine?
6-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine has a molecular weight of 241.32 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 8934594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).