benzyl 3-(1,3-benzothiazol-2-yl)propanoate

C17H15NO2S — CID 2357299

IUPACbenzyl 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)OCc1ccccc1
InChIInChI=1S/C17H15NO2S/c19-17(20-12-13-6-2-1-3-7-13)11-10-16-18-14-8-4-5-9-15(14)21-16/h1-9H,10-12H2
InChIKeyZYSIANWAWAFHRJ-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.97
Rot. Bonds5

About benzyl 3-(1,3-benzothiazol-2-yl)propanoate

benzyl 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 2357299) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is benzyl 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Namebenzyl 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID2357299
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Namebenzyl 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)OCc1ccccc1
InChIInChI=1S/C17H15NO2S/c19-17(20-12-13-6-2-1-3-7-13)11-10-16-18-14-8-4-5-9-15(14)21-16/h1-9H,10-12H2
InChIKeyZYSIANWAWAFHRJ-UHFFFAOYSA-N
XLogP3.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of benzyl 3-(1,3-benzothiazol-2-yl)propanoate (CID 2357299) is benzyl 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for benzyl 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for benzyl 3-(1,3-benzothiazol-2-yl)propanoate is O=C(CCc1nc2ccccc2s1)OCc1ccccc1.
What is the InChIKey of benzyl 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is ZYSIANWAWAFHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c19-17(20-12-13-6-2-1-3-7-13)11-10-16-18-14-8-4-5-9-15(14)21-16/h1-9H,10-12H2.
What are the key properties of benzyl 3-(1,3-benzothiazol-2-yl)propanoate?
benzyl 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 297.38 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 2357299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).