6-(3-bromoprop-1-enyl)-1,3-benzothiazol-2-amine

C10H9BrN2S — CID 169475647

IUPAC6-(3-bromoprop-1-enyl)-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(C=CCBr)cc2s1
InChIInChI=1S/C10H9BrN2S/c11-5-1-2-7-3-4-8-9(6-7)14-10(12)13-8/h1-4,6H,5H2,(H2,12,13)
InChIKeyQLNVSGOECJLGRS-UHFFFAOYSA-N
MW269.17 g/mol
LogP3.29
Rot. Bonds2

About 6-(3-bromoprop-1-enyl)-1,3-benzothiazol-2-amine

6-(3-bromoprop-1-enyl)-1,3-benzothiazol-2-amine (PubChem CID 169475647) has the molecular formula C10H9BrN2S and a molecular weight of 269.17 g/mol. Its IUPAC name is 6-(3-bromoprop-1-enyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-(3-bromoprop-1-enyl)-1,3-benzothiazol-2-amine
PubChem CID169475647
Molecular FormulaC10H9BrN2S
Molecular Weight269.17 g/mol
Exact Mass267.97
IUPAC Name6-(3-bromoprop-1-enyl)-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(C=CCBr)cc2s1
InChIInChI=1S/C10H9BrN2S/c11-5-1-2-7-3-4-8-9(6-7)14-10(12)13-8/h1-4,6H,5H2,(H2,12,13)
InChIKeyQLNVSGOECJLGRS-UHFFFAOYSA-N
XLogP3.29
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 53.29
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 6-(3-bromoprop-1-enyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-(3-bromoprop-1-enyl)-1,3-benzothiazol-2-amine (CID 169475647) is 6-(3-bromoprop-1-enyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-(3-bromoprop-1-enyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-(3-bromoprop-1-enyl)-1,3-benzothiazol-2-amine is Nc1nc2ccc(C=CCBr)cc2s1.
What is the InChIKey of 6-(3-bromoprop-1-enyl)-1,3-benzothiazol-2-amine?
The InChIKey is QLNVSGOECJLGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2S/c11-5-1-2-7-3-4-8-9(6-7)14-10(12)13-8/h1-4,6H,5H2,(H2,12,13).
What are the key properties of 6-(3-bromoprop-1-enyl)-1,3-benzothiazol-2-amine?
6-(3-bromoprop-1-enyl)-1,3-benzothiazol-2-amine has a molecular weight of 269.17 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromoprop-1-enyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 169475647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).