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

C9H7NOS — CID 10821187

IUPAC1-(1,3-benzothiazol-6-yl)ethanone
SMILESCC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C9H7NOS/c1-6(11)7-2-3-8-9(4-7)12-5-10-8/h2-5H,1H3
InChIKeyKHIQJRVZQJFYKD-UHFFFAOYSA-N
MW177.23 g/mol
LogP2.50
Rot. Bonds1

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

1-(1,3-benzothiazol-6-yl)ethanone (PubChem CID 10821187) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-yl)ethanone.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-yl)ethanone
PubChem CID10821187
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name1-(1,3-benzothiazol-6-yl)ethanone
SMILESCC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C9H7NOS/c1-6(11)7-2-3-8-9(4-7)12-5-10-8/h2-5H,1H3
InChIKeyKHIQJRVZQJFYKD-UHFFFAOYSA-N
XLogP2.50
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzothiazole-6-carboxylic acid
CID 601670
2-(1,3-Benzothiazol-2-yl)-1-phenylethan-1-one
CID 2435387
N-(pyridin-4-yl)-1,3-benzothiazole-6-carboxamide
CID 18109210
2-(Benzothiazol-2-ylsulfanyl)-1-phenyl-ethanone
CID 264060
2-Benzoylbenzothiazole
CID 318178
6-Methylbenzothiazole
CID 3745455
2-Amino-1,3-benzothiazole-6-carboxamide
CID 606347
N-(3-fluorophenyl)-1,3-benzothiazole-6-carboxamide
CID 712469
2-Methyl-benzothiazole-6-carboxylic acid (4-acetyl-phenyl)-amide
CID 1085966
N-(2,4-difluorophenyl)-1,3-benzothiazole-6-carboxamide
CID 2092996
N-(2-propan-2-ylphenyl)-1,3-benzothiazole-6-carboxamide
CID 2096442
N-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 2738140

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-yl)ethanone?
The IUPAC name of 1-(1,3-benzothiazol-6-yl)ethanone (CID 10821187) is 1-(1,3-benzothiazol-6-yl)ethanone.
What is the SMILES notation for 1-(1,3-benzothiazol-6-yl)ethanone?
The canonical SMILES for 1-(1,3-benzothiazol-6-yl)ethanone is CC(=O)c1ccc2ncsc2c1.
What is the InChIKey of 1-(1,3-benzothiazol-6-yl)ethanone?
The InChIKey is KHIQJRVZQJFYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c1-6(11)7-2-3-8-9(4-7)12-5-10-8/h2-5H,1H3.
What are the key properties of 1-(1,3-benzothiazol-6-yl)ethanone?
1-(1,3-benzothiazol-6-yl)ethanone has a molecular weight of 177.23 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-yl)ethanone is sourced from PubChem (CID 10821187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).