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

C14H17NOS — CID 166523778

IUPAC1-(1,3-benzothiazol-2-yl)heptan-1-one
SMILESCCCCCCC(=O)c1nc2ccccc2s1
InChIInChI=1S/C14H17NOS/c1-2-3-4-5-9-12(16)14-15-11-8-6-7-10-13(11)17-14/h6-8,10H,2-5,9H2,1H3
InChIKeyFGFHLNVYGUZZIV-UHFFFAOYSA-N
MW247.36 g/mol
LogP4.45
Rot. Bonds6

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

1-(1,3-benzothiazol-2-yl)heptan-1-one (PubChem CID 166523778) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)heptan-1-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)heptan-1-one
PubChem CID166523778
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name1-(1,3-benzothiazol-2-yl)heptan-1-one
SMILESCCCCCCC(=O)c1nc2ccccc2s1
InChIInChI=1S/C14H17NOS/c1-2-3-4-5-9-12(16)14-15-11-8-6-7-10-13(11)17-14/h6-8,10H,2-5,9H2,1H3
InChIKeyFGFHLNVYGUZZIV-UHFFFAOYSA-N
XLogP4.45
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde
CID 143934756
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
CID 174976194
1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one
CID 43166671
1-(1,3-benzothiazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 104770850
S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate
CID 71368626
1-(1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)ethanone
CID 43235787
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
1-(1,3-benzothiazol-2-yl)-3-octylurea
CID 5018517
1,3-benzothiazole-2-carbonyl(propyl)carbamic acid
CID 71072086
sodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate
CID 101138311
[4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenyl] tetradecanoate
CID 177437063

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)heptan-1-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)heptan-1-one (CID 166523778) is 1-(1,3-benzothiazol-2-yl)heptan-1-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)heptan-1-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)heptan-1-one is CCCCCCC(=O)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)heptan-1-one?
The InChIKey is FGFHLNVYGUZZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-2-3-4-5-9-12(16)14-15-11-8-6-7-10-13(11)17-14/h6-8,10H,2-5,9H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)heptan-1-one?
1-(1,3-benzothiazol-2-yl)heptan-1-one has a molecular weight of 247.36 g/mol, XLogP of 4.45, 6 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)heptan-1-one is sourced from PubChem (CID 166523778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).