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

C9H9BrN2S — CID 54519949

IUPAC5-(2-bromoethyl)-1,3-benzothiazol-2-amine
SMILESNc1nc2cc(CCBr)ccc2s1
InChIInChI=1S/C9H9BrN2S/c10-4-3-6-1-2-8-7(5-6)12-9(11)13-8/h1-2,5H,3-4H2,(H2,11,12)
InChIKeyYPBSFVVQDYXXFO-UHFFFAOYSA-N
MW257.16 g/mol
LogP2.82
Rot. Bonds2

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

5-(2-bromoethyl)-1,3-benzothiazol-2-amine (PubChem CID 54519949) has the molecular formula C9H9BrN2S and a molecular weight of 257.16 g/mol. Its IUPAC name is 5-(2-bromoethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-(2-bromoethyl)-1,3-benzothiazol-2-amine
PubChem CID54519949
Molecular FormulaC9H9BrN2S
Molecular Weight257.16 g/mol
Exact Mass255.97
IUPAC Name5-(2-bromoethyl)-1,3-benzothiazol-2-amine
SMILESNc1nc2cc(CCBr)ccc2s1
InChIInChI=1S/C9H9BrN2S/c10-4-3-6-1-2-8-7(5-6)12-9(11)13-8/h1-2,5H,3-4H2,(H2,11,12)
InChIKeyYPBSFVVQDYXXFO-UHFFFAOYSA-N
XLogP2.82
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-amino-1,3-benzothiazol-5-yl)acetate
CID 59519154
5-(1-bromoethyl)-1,3-benzothiazol-2-amine
CID 21401463
6-[2-(ethylamino)ethyl]-1,3-benzothiazol-2-amine
CID 116999742
5-(2-amino-1,3-benzothiazol-6-yl)pentan-2-one
CID 116999772
6-(2-methylpropyl)-1,3-benzothiazol-2-amine
CID 20771989
5-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-amine
CID 134691878
6-[(dipropylamino)methyl]-1,3-benzothiazol-2-amine
CID 65348790
2-amino-1,3-benzothiazole-5,6-diol
CID 13158929
6-(ethylaminomethyl)-1,3-benzothiazol-2-amine
CID 65348658
6-(3-bromoprop-1-enyl)-1,3-benzothiazol-2-amine
CID 169475647
6-(2-ethylbutyl)-1,3-benzothiazol-2-amine
CID 118873963
5-(benzenesulfonyl)-1,3-benzothiazol-2-amine
CID 23166449

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-(2-bromoethyl)-1,3-benzothiazol-2-amine (CID 54519949) is 5-(2-bromoethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-(2-bromoethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-(2-bromoethyl)-1,3-benzothiazol-2-amine is Nc1nc2cc(CCBr)ccc2s1.
What is the InChIKey of 5-(2-bromoethyl)-1,3-benzothiazol-2-amine?
The InChIKey is YPBSFVVQDYXXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2S/c10-4-3-6-1-2-8-7(5-6)12-9(11)13-8/h1-2,5H,3-4H2,(H2,11,12).
What are the key properties of 5-(2-bromoethyl)-1,3-benzothiazol-2-amine?
5-(2-bromoethyl)-1,3-benzothiazol-2-amine has a molecular weight of 257.16 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 54519949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).