1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one

C16H21NOS — CID 43125597

IUPAC1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one
SMILESCCCCC(CC)C(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C16H21NOS/c1-3-5-8-12(4-2)14(18)11-16-17-13-9-6-7-10-15(13)19-16/h6-7,9-10,12H,3-5,8,11H2,1-2H3
InChIKeyJSCAXYPJJVAURX-UHFFFAOYSA-N
MW275.42 g/mol
LogP4.62
Rot. Bonds7

About 1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one

1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one (PubChem CID 43125597) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one
PubChem CID43125597
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one
SMILESCCCCC(CC)C(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C16H21NOS/c1-3-5-8-12(4-2)14(18)11-16-17-13-9-6-7-10-15(13)19-16/h6-7,9-10,12H,3-5,8,11H2,1-2H3
InChIKeyJSCAXYPJJVAURX-UHFFFAOYSA-N
XLogP4.62
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
2-(1,3-benzothiazol-2-yl)-N,N-dibutylacetamide
CID 54184308
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one
CID 55260522
2-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methylhexanamide
CID 60937392
1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one
CID 147790284
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid
CID 105352800
1-(1,3-benzothiazol-2-yl)hexan-2-ylhydrazine
CID 105245702
N-(2-ethylhexyl)-1,3-benzothiazol-2-amine
CID 103603194
2-(2-chloroheptyl)-1,3-benzothiazole
CID 66459330
1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one
CID 105118535

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one (CID 43125597) is 1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one is CCCCC(CC)C(=O)Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one?
The InChIKey is JSCAXYPJJVAURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c1-3-5-8-12(4-2)14(18)11-16-17-13-9-6-7-10-15(13)19-16/h6-7,9-10,12H,3-5,8,11H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one?
1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one has a molecular weight of 275.42 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one is sourced from PubChem (CID 43125597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).