2-bromo-1-(2-methyl-1,3-benzothiazol-6-yl)ethanone

C10H8BrNOS — CID 119091804

IUPAC2-bromo-1-(2-methyl-1,3-benzothiazol-6-yl)ethanone
SMILESCc1nc2ccc(C(=O)CBr)cc2s1
InChIInChI=1S/C10H8BrNOS/c1-6-12-8-3-2-7(9(13)5-11)4-10(8)14-6/h2-4H,5H2,1H3
InChIKeyZYWXUIXDCIUOIW-UHFFFAOYSA-N
MW270.15 g/mol
LogP3.18
Rot. Bonds2

About 2-bromo-1-(2-methyl-1,3-benzothiazol-6-yl)ethanone

2-bromo-1-(2-methyl-1,3-benzothiazol-6-yl)ethanone (PubChem CID 119091804) has the molecular formula C10H8BrNOS and a molecular weight of 270.15 g/mol. Its IUPAC name is 2-bromo-1-(2-methyl-1,3-benzothiazol-6-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2-methyl-1,3-benzothiazol-6-yl)ethanone
PubChem CID119091804
Molecular FormulaC10H8BrNOS
Molecular Weight270.15 g/mol
Exact Mass268.95
IUPAC Name2-bromo-1-(2-methyl-1,3-benzothiazol-6-yl)ethanone
SMILESCc1nc2ccc(C(=O)CBr)cc2s1
InChIInChI=1S/C10H8BrNOS/c1-6-12-8-3-2-7(9(13)5-11)4-10(8)14-6/h2-4H,5H2,1H3
InChIKeyZYWXUIXDCIUOIW-UHFFFAOYSA-N
XLogP3.18
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.15
LogP ≤ 53.18
H-Bond Donors ≤ 50
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 2-bromo-1-(2-methyl-1,3-benzothiazol-6-yl)ethanone?
The IUPAC name of 2-bromo-1-(2-methyl-1,3-benzothiazol-6-yl)ethanone (CID 119091804) is 2-bromo-1-(2-methyl-1,3-benzothiazol-6-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(2-methyl-1,3-benzothiazol-6-yl)ethanone?
The canonical SMILES for 2-bromo-1-(2-methyl-1,3-benzothiazol-6-yl)ethanone is Cc1nc2ccc(C(=O)CBr)cc2s1.
What is the InChIKey of 2-bromo-1-(2-methyl-1,3-benzothiazol-6-yl)ethanone?
The InChIKey is ZYWXUIXDCIUOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNOS/c1-6-12-8-3-2-7(9(13)5-11)4-10(8)14-6/h2-4H,5H2,1H3.
What are the key properties of 2-bromo-1-(2-methyl-1,3-benzothiazol-6-yl)ethanone?
2-bromo-1-(2-methyl-1,3-benzothiazol-6-yl)ethanone has a molecular weight of 270.15 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-methyl-1,3-benzothiazol-6-yl)ethanone is sourced from PubChem (CID 119091804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).