1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate

C20H16N2O2S — CID 29486192

IUPAC1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate
SMILESO=C(CCc1ccc2ccccc2n1)OCc1nc2ccccc2s1
InChIInChI=1S/C20H16N2O2S/c23-20(24-13-19-22-17-7-3-4-8-18(17)25-19)12-11-15-10-9-14-5-1-2-6-16(14)21-15/h1-10H,11-13H2
InChIKeyUSAAVQMEZLFTGE-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.52
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate

1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate (PubChem CID 29486192) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate
PubChem CID29486192
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate
SMILESO=C(CCc1ccc2ccccc2n1)OCc1nc2ccccc2s1
InChIInChI=1S/C20H16N2O2S/c23-20(24-13-19-22-17-7-3-4-8-18(17)25-19)12-11-15-10-9-14-5-1-2-6-16(14)21-15/h1-10H,11-13H2
InChIKeyUSAAVQMEZLFTGE-UHFFFAOYSA-N
XLogP4.52
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135545643
1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 2408084
1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
CID 78765396
(4-cyanophenyl)methyl 3-quinolin-2-ylpropanoate
CID 46811628
1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate
CID 2397721
1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 40765621
2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate
CID 78822451
1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399761
1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972831
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 47009526
1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate
CID 2391041
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate (CID 29486192) is 1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate is O=C(CCc1ccc2ccccc2n1)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate?
The InChIKey is USAAVQMEZLFTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c23-20(24-13-19-22-17-7-3-4-8-18(17)25-19)12-11-15-10-9-14-5-1-2-6-16(14)21-15/h1-10H,11-13H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate?
1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate has a molecular weight of 348.43 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate is sourced from PubChem (CID 29486192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).