1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanone

C12H17NOS — CID 63526150

IUPAC1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanone
SMILESCCCC1CCc2nc(C(C)=O)sc2C1
InChIInChI=1S/C12H17NOS/c1-3-4-9-5-6-10-11(7-9)15-12(13-10)8(2)14/h9H,3-7H2,1-2H3
InChIKeyAOTTYMTZEGGONI-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.25
Rot. Bonds3

About 1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanone

1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanone (PubChem CID 63526150) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanone
PubChem CID63526150
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanone
SMILESCCCC1CCc2nc(C(C)=O)sc2C1
InChIInChI=1S/C12H17NOS/c1-3-4-9-5-6-10-11(7-9)15-12(13-10)8(2)14/h9H,3-7H2,1-2H3
InChIKeyAOTTYMTZEGGONI-UHFFFAOYSA-N
XLogP3.25
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile
CID 55026344
N-methyl-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62941430
3-acetamido-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 51101621
N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119311177
2-[methyl(methylsulfonyl)amino]-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 60610311
2-(3-bromophenyl)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 79831385
1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine
CID 63526246
2-[(3-bromophenyl)methylsulfonyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 52817496
(2S,4S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 120629236
(3S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]morpholine-3-carboxamide
CID 99699028
6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
CID 174680011
(2R,3S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)morpholine-3-carboxamide
CID 120929484

Frequently Asked Questions

What is the IUPAC name of 1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanone?
The IUPAC name of 1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanone (CID 63526150) is 1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanone.
What is the SMILES notation for 1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanone?
The canonical SMILES for 1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanone is CCCC1CCc2nc(C(C)=O)sc2C1.
What is the InChIKey of 1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanone?
The InChIKey is AOTTYMTZEGGONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-3-4-9-5-6-10-11(7-9)15-12(13-10)8(2)14/h9H,3-7H2,1-2H3.
What are the key properties of 1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanone?
1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanone has a molecular weight of 223.34 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanone is sourced from PubChem (CID 63526150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).