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

C14H17NOS — CID 43166671

IUPAC1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one
SMILESCCC(CC)CC(=O)c1nc2ccccc2s1
InChIInChI=1S/C14H17NOS/c1-3-10(4-2)9-12(16)14-15-11-7-5-6-8-13(11)17-14/h5-8,10H,3-4,9H2,1-2H3
InChIKeyBLWFSHSKMJEZQG-UHFFFAOYSA-N
MW247.36 g/mol
LogP4.31
Rot. Bonds5

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

1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one (PubChem CID 43166671) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one
PubChem CID43166671
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one
SMILESCCC(CC)CC(=O)c1nc2ccccc2s1
InChIInChI=1S/C14H17NOS/c1-3-10(4-2)9-12(16)14-15-11-7-5-6-8-13(11)17-14/h5-8,10H,3-4,9H2,1-2H3
InChIKeyBLWFSHSKMJEZQG-UHFFFAOYSA-N
XLogP4.31
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde
CID 143934756
N-(1-hydroxybutan-2-yl)-1,3-benzothiazole-2-carboxamide
CID 110488503
1-(1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)ethanone
CID 43235787
1-(1,3-benzothiazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 104770850
2-(1,3-benzothiazole-2-carbothioyl)butanedioic acid
CID 19966573
2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid
CID 105352800
1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone
CID 113457171
(2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one
CID 10331599
1-(1,3-benzothiazol-2-yl)-3-(2-methylfuran-3-yl)propane-1,3-dione
CID 43321384
2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole
CID 163918945
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one (CID 43166671) is 1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one is CCC(CC)CC(=O)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one?
The InChIKey is BLWFSHSKMJEZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-3-10(4-2)9-12(16)14-15-11-7-5-6-8-13(11)17-14/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one?
1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one has a molecular weight of 247.36 g/mol, XLogP of 4.31, 5 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-ethylpentan-1-one is sourced from PubChem (CID 43166671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).