5-(1-bromoethyl)-1,3-benzothiazol-2-amine

C9H9BrN2S — CID 21401463

IUPAC5-(1-bromoethyl)-1,3-benzothiazol-2-amine
SMILESCC(Br)c1ccc2sc(N)nc2c1
InChIInChI=1S/C9H9BrN2S/c1-5(10)6-2-3-8-7(4-6)12-9(11)13-8/h2-5H,1H3,(H2,11,12)
InChIKeyBBAZBWRWLUZTAZ-UHFFFAOYSA-N
MW257.16 g/mol
LogP3.33
Rot. Bonds1

About 5-(1-bromoethyl)-1,3-benzothiazol-2-amine

5-(1-bromoethyl)-1,3-benzothiazol-2-amine (PubChem CID 21401463) has the molecular formula C9H9BrN2S and a molecular weight of 257.16 g/mol. Its IUPAC name is 5-(1-bromoethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-(1-bromoethyl)-1,3-benzothiazol-2-amine
PubChem CID21401463
Molecular FormulaC9H9BrN2S
Molecular Weight257.16 g/mol
Exact Mass255.97
IUPAC Name5-(1-bromoethyl)-1,3-benzothiazol-2-amine
SMILESCC(Br)c1ccc2sc(N)nc2c1
InChIInChI=1S/C9H9BrN2S/c1-5(10)6-2-3-8-7(4-6)12-9(11)13-8/h2-5H,1H3,(H2,11,12)
InChIKeyBBAZBWRWLUZTAZ-UHFFFAOYSA-N
XLogP3.33
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-bromoethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-(1-bromoethyl)-1,3-benzothiazol-2-amine (CID 21401463) is 5-(1-bromoethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-(1-bromoethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-(1-bromoethyl)-1,3-benzothiazol-2-amine is CC(Br)c1ccc2sc(N)nc2c1.
What is the InChIKey of 5-(1-bromoethyl)-1,3-benzothiazol-2-amine?
The InChIKey is BBAZBWRWLUZTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2S/c1-5(10)6-2-3-8-7(4-6)12-9(11)13-8/h2-5H,1H3,(H2,11,12).
What are the key properties of 5-(1-bromoethyl)-1,3-benzothiazol-2-amine?
5-(1-bromoethyl)-1,3-benzothiazol-2-amine has a molecular weight of 257.16 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromoethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 21401463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).