5-bromo-N-(pyridazin-3-ylmethyl)-1,3-benzothiazol-2-amine

C12H9BrN4S — CID 106896897

IUPAC5-bromo-N-(pyridazin-3-ylmethyl)-1,3-benzothiazol-2-amine
SMILESBrc1ccc2sc(NCc3cccnn3)nc2c1
InChIInChI=1S/C12H9BrN4S/c13-8-3-4-11-10(6-8)16-12(18-11)14-7-9-2-1-5-15-17-9/h1-6H,7H2,(H,14,16)
InChIKeyZFEUROIJHMQHSA-UHFFFAOYSA-N
MW321.20 g/mol
LogP3.46
Rot. Bonds3

About 5-bromo-N-(pyridazin-3-ylmethyl)-1,3-benzothiazol-2-amine

5-bromo-N-(pyridazin-3-ylmethyl)-1,3-benzothiazol-2-amine (PubChem CID 106896897) has the molecular formula C12H9BrN4S and a molecular weight of 321.20 g/mol. Its IUPAC name is 5-bromo-N-(pyridazin-3-ylmethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(pyridazin-3-ylmethyl)-1,3-benzothiazol-2-amine
PubChem CID106896897
Molecular FormulaC12H9BrN4S
Molecular Weight321.20 g/mol
Exact Mass319.97
IUPAC Name5-bromo-N-(pyridazin-3-ylmethyl)-1,3-benzothiazol-2-amine
SMILESBrc1ccc2sc(NCc3cccnn3)nc2c1
InChIInChI=1S/C12H9BrN4S/c13-8-3-4-11-10(6-8)16-12(18-11)14-7-9-2-1-5-15-17-9/h1-6H,7H2,(H,14,16)
InChIKeyZFEUROIJHMQHSA-UHFFFAOYSA-N
XLogP3.46
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(pyridazin-3-ylmethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-bromo-N-(pyridazin-3-ylmethyl)-1,3-benzothiazol-2-amine (CID 106896897) is 5-bromo-N-(pyridazin-3-ylmethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-bromo-N-(pyridazin-3-ylmethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-bromo-N-(pyridazin-3-ylmethyl)-1,3-benzothiazol-2-amine is Brc1ccc2sc(NCc3cccnn3)nc2c1.
What is the InChIKey of 5-bromo-N-(pyridazin-3-ylmethyl)-1,3-benzothiazol-2-amine?
The InChIKey is ZFEUROIJHMQHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4S/c13-8-3-4-11-10(6-8)16-12(18-11)14-7-9-2-1-5-15-17-9/h1-6H,7H2,(H,14,16).
What are the key properties of 5-bromo-N-(pyridazin-3-ylmethyl)-1,3-benzothiazol-2-amine?
5-bromo-N-(pyridazin-3-ylmethyl)-1,3-benzothiazol-2-amine has a molecular weight of 321.20 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(pyridazin-3-ylmethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 106896897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).