5-bromo-2,1-benzothiazol-3-amine

C7H5BrN2S — CID 19894880

IUPAC5-bromo-2,1-benzothiazol-3-amine
SMILESNc1snc2ccc(Br)cc12
InChIInChI=1S/C7H5BrN2S/c8-4-1-2-6-5(3-4)7(9)11-10-6/h1-3H,9H2
InChIKeyCLXQOXFKRPNAJF-UHFFFAOYSA-N
MW229.10 g/mol
LogP2.64
Rot. Bonds

About 5-bromo-2,1-benzothiazol-3-amine

5-bromo-2,1-benzothiazol-3-amine (PubChem CID 19894880) has the molecular formula C7H5BrN2S and a molecular weight of 229.10 g/mol. Its IUPAC name is 5-bromo-2,1-benzothiazol-3-amine.

Molecular Properties

Compound Name5-bromo-2,1-benzothiazol-3-amine
PubChem CID19894880
Molecular FormulaC7H5BrN2S
Molecular Weight229.10 g/mol
Exact Mass227.94
IUPAC Name5-bromo-2,1-benzothiazol-3-amine
SMILESNc1snc2ccc(Br)cc12
InChIInChI=1S/C7H5BrN2S/c8-4-1-2-6-5(3-4)7(9)11-10-6/h1-3H,9H2
InChIKeyCLXQOXFKRPNAJF-UHFFFAOYSA-N
XLogP2.64
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.10
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,1-benzothiazol-3-amine?
The IUPAC name of 5-bromo-2,1-benzothiazol-3-amine (CID 19894880) is 5-bromo-2,1-benzothiazol-3-amine.
What is the SMILES notation for 5-bromo-2,1-benzothiazol-3-amine?
The canonical SMILES for 5-bromo-2,1-benzothiazol-3-amine is Nc1snc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-2,1-benzothiazol-3-amine?
The InChIKey is CLXQOXFKRPNAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2S/c8-4-1-2-6-5(3-4)7(9)11-10-6/h1-3H,9H2.
What are the key properties of 5-bromo-2,1-benzothiazol-3-amine?
5-bromo-2,1-benzothiazol-3-amine has a molecular weight of 229.10 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,1-benzothiazol-3-amine is sourced from PubChem (CID 19894880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).