1,3-benzothiazol-2-ylmethyl pentanoate

C13H15NO2S — CID 2418974

IUPAC1,3-benzothiazol-2-ylmethyl pentanoate
SMILESCCCCC(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C13H15NO2S/c1-2-3-8-13(15)16-9-12-14-10-6-4-5-7-11(10)17-12/h4-7H,2-3,8-9H2,1H3
InChIKeyICPACJHCFULSPL-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.53
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl pentanoate

1,3-benzothiazol-2-ylmethyl pentanoate (PubChem CID 2418974) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl pentanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl pentanoate
PubChem CID2418974
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name1,3-benzothiazol-2-ylmethyl pentanoate
SMILESCCCCC(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C13H15NO2S/c1-2-3-8-13(15)16-9-12-14-10-6-4-5-7-11(10)17-12/h4-7H,2-3,8-9H2,1H3
InChIKeyICPACJHCFULSPL-UHFFFAOYSA-N
XLogP3.53
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl pentanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl pentanoate (CID 2418974) is 1,3-benzothiazol-2-ylmethyl pentanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl pentanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl pentanoate is CCCCC(=O)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl pentanoate?
The InChIKey is ICPACJHCFULSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-2-3-8-13(15)16-9-12-14-10-6-4-5-7-11(10)17-12/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl pentanoate?
1,3-benzothiazol-2-ylmethyl pentanoate has a molecular weight of 249.34 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl pentanoate is sourced from PubChem (CID 2418974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).