1-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethanone

C11H11NOS — CID 166523777

IUPAC1-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethanone
SMILESCC(=O)c1nc2cc(C)c(C)cc2s1
InChIInChI=1S/C11H11NOS/c1-6-4-9-10(5-7(6)2)14-11(12-9)8(3)13/h4-5H,1-3H3
InChIKeyWGKPEANEBLXDQG-UHFFFAOYSA-N
MW205.28 g/mol
LogP3.12
Rot. Bonds1

About 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethanone

1-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethanone (PubChem CID 166523777) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethanone
PubChem CID166523777
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name1-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethanone
SMILESCC(=O)c1nc2cc(C)c(C)cc2s1
InChIInChI=1S/C11H11NOS/c1-6-4-9-10(5-7(6)2)14-11(12-9)8(3)13/h4-5H,1-3H3
InChIKeyWGKPEANEBLXDQG-UHFFFAOYSA-N
XLogP3.12
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetyl-1,3-benzothiazole-6-carboxylic acid
CID 83383444
5,6-dimethyl-2-methylsulfanyl-1,3-benzothiazole
CID 142245671
5,6-dimethyl-1,3-benzothiazole-2-thiolate
CID 86307103
1-(7-methyl-1,3-benzothiazol-2-yl)ethanone
CID 166471634
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-methylmethanamine
CID 84620821
(2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
CID 28661952
4-acetyl-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928657
1-[(5,6-dimethyl-1,3-benzothiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 88599459
1-(2-bromo-1,3-benzothiazol-6-yl)ethanone
CID 11673296
2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 7524836
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7524846
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methylphenyl)sulfonylurea
CID 14578292

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethanone?
The IUPAC name of 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethanone (CID 166523777) is 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethanone.
What is the SMILES notation for 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethanone?
The canonical SMILES for 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethanone is CC(=O)c1nc2cc(C)c(C)cc2s1.
What is the InChIKey of 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethanone?
The InChIKey is WGKPEANEBLXDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS/c1-6-4-9-10(5-7(6)2)14-11(12-9)8(3)13/h4-5H,1-3H3.
What are the key properties of 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethanone?
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethanone has a molecular weight of 205.28 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethanone is sourced from PubChem (CID 166523777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).