1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one

C11H11NOS — CID 82609939

IUPAC1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one
SMILESCC(=O)Cc1ccc2nc(C)sc2c1
InChIInChI=1S/C11H11NOS/c1-7(13)5-9-3-4-10-11(6-9)14-8(2)12-10/h3-4,6H,5H2,1-2H3
InChIKeyKSXQHMMSIULCNV-UHFFFAOYSA-N
MW205.28 g/mol
LogP2.74
Rot. Bonds2

About 1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one

1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one (PubChem CID 82609939) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one
PubChem CID82609939
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one
SMILESCC(=O)Cc1ccc2nc(C)sc2c1
InChIInChI=1S/C11H11NOS/c1-7(13)5-9-3-4-10-11(6-9)14-8(2)12-10/h3-4,6H,5H2,1-2H3
InChIKeyKSXQHMMSIULCNV-UHFFFAOYSA-N
XLogP2.74
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid
CID 117376812
3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol
CID 116999846
3-(2-methyl-1,3-benzothiazol-6-yl)propan-1-amine
CID 45097023
2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidine-1-carboxylic acid
CID 170326219
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
N-benzyl-2-methyl-1,3-benzothiazole-6-carboxamide
CID 3154693
4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid
CID 82189810
N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide;molecular hydrogen
CID 155749287
N-(2-hydroxyethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 5210335
N-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine
CID 116999819
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 2101612
2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate
CID 169128433

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one?
The IUPAC name of 1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one (CID 82609939) is 1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one.
What is the SMILES notation for 1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one?
The canonical SMILES for 1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one is CC(=O)Cc1ccc2nc(C)sc2c1.
What is the InChIKey of 1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one?
The InChIKey is KSXQHMMSIULCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS/c1-7(13)5-9-3-4-10-11(6-9)14-8(2)12-10/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one?
1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one has a molecular weight of 205.28 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one is sourced from PubChem (CID 82609939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).