1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one

C14H17NO2S — CID 105118535

IUPAC1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one
SMILESCCCOCCC(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C14H17NO2S/c1-2-8-17-9-7-11(16)10-14-15-12-5-3-4-6-13(12)18-14/h3-6H,2,7-10H2,1H3
InChIKeyUUPXVEGWRLHHAQ-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.22
Rot. Bonds7

About 1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one

1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one (PubChem CID 105118535) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one
PubChem CID105118535
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one
SMILESCCCOCCC(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C14H17NO2S/c1-2-8-17-9-7-11(16)10-14-15-12-5-3-4-6-13(12)18-14/h3-6H,2,7-10H2,1H3
InChIKeyUUPXVEGWRLHHAQ-UHFFFAOYSA-N
XLogP3.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate
CID 58580432
7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one
CID 116574888
1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one
CID 147790284
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one
CID 55260522
2-(1,3-benzothiazol-2-yl)-N,N-dibutylacetamide
CID 54184308
1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine
CID 79818856
1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one
CID 115787180
1-(1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one
CID 79818598
2-[2-(1,3-benzothiazol-2-yl)ethoxy]acetic acid
CID 13285733
2-(1,3-benzothiazol-2-yl)-1-(4-ethylphenyl)ethanone
CID 28934966

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one (CID 105118535) is 1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one is CCCOCCC(=O)Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one?
The InChIKey is UUPXVEGWRLHHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-2-8-17-9-7-11(16)10-14-15-12-5-3-4-6-13(12)18-14/h3-6H,2,7-10H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one?
1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one has a molecular weight of 263.36 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one is sourced from PubChem (CID 105118535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).