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

C9H6BrNOS — CID 11673296

IUPAC1-(2-bromo-1,3-benzothiazol-6-yl)ethanone
SMILESCC(=O)c1ccc2nc(Br)sc2c1
InChIInChI=1S/C9H6BrNOS/c1-5(12)6-2-3-7-8(4-6)13-9(10)11-7/h2-4H,1H3
InChIKeyCBHZUGGQNGVHTN-UHFFFAOYSA-N
MW256.12 g/mol
LogP3.26
Rot. Bonds1

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

1-(2-bromo-1,3-benzothiazol-6-yl)ethanone (PubChem CID 11673296) has the molecular formula C9H6BrNOS and a molecular weight of 256.12 g/mol. Its IUPAC name is 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-bromo-1,3-benzothiazol-6-yl)ethanone
PubChem CID11673296
Molecular FormulaC9H6BrNOS
Molecular Weight256.12 g/mol
Exact Mass254.94
IUPAC Name1-(2-bromo-1,3-benzothiazol-6-yl)ethanone
SMILESCC(=O)c1ccc2nc(Br)sc2c1
InChIInChI=1S/C9H6BrNOS/c1-5(12)6-2-3-7-8(4-6)13-9(10)11-7/h2-4H,1H3
InChIKeyCBHZUGGQNGVHTN-UHFFFAOYSA-N
XLogP3.26
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.12
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetyl-1,3-benzothiazole-6-carboxylic acid
CID 83383444
1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone
CID 46894467
1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone
CID 141421140
1-(2-piperazin-1-yl-1,3-benzothiazol-6-yl)ethanone
CID 153084897
propan-2-yl N-(6-acetyl-1,3-benzothiazol-2-yl)carbamate
CID 145490728
1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane
CID 157360583
2,4-bis(2-bromo-1,3-benzothiazol-6-yl)pentan-3-one
CID 151446517
1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;methane;2-(1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]ethanone;tributyl(1,3-thiazol-2-yl)stannane
CID 158823811
2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107470356
2-acetamido-1,3-benzothiazole-6-carboxamide
CID 816956
N-(3-bromophenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 126196449
2-bromo-6-chloro-1,3-benzothiazole
CID 11499762

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone?
The IUPAC name of 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone (CID 11673296) is 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone.
What is the SMILES notation for 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone?
The canonical SMILES for 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone is CC(=O)c1ccc2nc(Br)sc2c1.
What is the InChIKey of 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone?
The InChIKey is CBHZUGGQNGVHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNOS/c1-5(12)6-2-3-7-8(4-6)13-9(10)11-7/h2-4H,1H3.
What are the key properties of 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone?
1-(2-bromo-1,3-benzothiazol-6-yl)ethanone has a molecular weight of 256.12 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1,3-benzothiazol-6-yl)ethanone is sourced from PubChem (CID 11673296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).