1-(7-methyl-1,3-benzothiazol-2-yl)ethanone

C10H9NOS — CID 166471634

IUPAC1-(7-methyl-1,3-benzothiazol-2-yl)ethanone
SMILESCC(=O)c1nc2cccc(C)c2s1
InChIInChI=1S/C10H9NOS/c1-6-4-3-5-8-9(6)13-10(11-8)7(2)12/h3-5H,1-2H3
InChIKeyPFFSQRQLCLMTHV-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.81
Rot. Bonds1

About 1-(7-methyl-1,3-benzothiazol-2-yl)ethanone

1-(7-methyl-1,3-benzothiazol-2-yl)ethanone (PubChem CID 166471634) has the molecular formula C10H9NOS and a molecular weight of 191.25 g/mol. Its IUPAC name is 1-(7-methyl-1,3-benzothiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(7-methyl-1,3-benzothiazol-2-yl)ethanone
PubChem CID166471634
Molecular FormulaC10H9NOS
Molecular Weight191.25 g/mol
Exact Mass191.04
IUPAC Name1-(7-methyl-1,3-benzothiazol-2-yl)ethanone
SMILESCC(=O)c1nc2cccc(C)c2s1
InChIInChI=1S/C10H9NOS/c1-6-4-3-5-8-9(6)13-10(11-8)7(2)12/h3-5H,1-2H3
InChIKeyPFFSQRQLCLMTHV-UHFFFAOYSA-N
XLogP2.81
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;7-methyl-1,3-benzothiazol-2-amine
CID 145229786
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethanone
CID 166523777
2-methyl-1-N-(7-methyl-1,3-benzothiazol-2-yl)propane-1,2-diamine
CID 120665841
4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 89457991
2-bromo-1,3-benzothiazol-7-ol
CID 91798978
ethane;7-methyl-1,2,3-benzothiadiazole
CID 145493236
1-[5-(2,3-difluorophenyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]ethanone
CID 144908685
(6-methylphenazin-1-yl) acetate
CID 610919
2-acetyl-1,3-benzothiazole-6-carboxylic acid
CID 83383444
1-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]ethanone
CID 63524041
N-(2-methylphenyl)-1,3-benzothiazole-2-carboxamide
CID 2445261
2-[ethyl-[1-(7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]acetic acid
CID 122062243

Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-1,3-benzothiazol-2-yl)ethanone?
The IUPAC name of 1-(7-methyl-1,3-benzothiazol-2-yl)ethanone (CID 166471634) is 1-(7-methyl-1,3-benzothiazol-2-yl)ethanone.
What is the SMILES notation for 1-(7-methyl-1,3-benzothiazol-2-yl)ethanone?
The canonical SMILES for 1-(7-methyl-1,3-benzothiazol-2-yl)ethanone is CC(=O)c1nc2cccc(C)c2s1.
What is the InChIKey of 1-(7-methyl-1,3-benzothiazol-2-yl)ethanone?
The InChIKey is PFFSQRQLCLMTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c1-6-4-3-5-8-9(6)13-10(11-8)7(2)12/h3-5H,1-2H3.
What are the key properties of 1-(7-methyl-1,3-benzothiazol-2-yl)ethanone?
1-(7-methyl-1,3-benzothiazol-2-yl)ethanone has a molecular weight of 191.25 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-1,3-benzothiazol-2-yl)ethanone is sourced from PubChem (CID 166471634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).