propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate

C13H15NO3S — CID 5073803

IUPACpropyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
SMILESCCCOC(=O)CCn1c(=O)sc2ccccc21
InChIInChI=1S/C13H15NO3S/c1-2-9-17-12(15)7-8-14-10-5-3-4-6-11(10)18-13(14)16/h3-6H,2,7-9H2,1H3
InChIKeyHSJLMWWMGJJDHA-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.41
Rot. Bonds5

About propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate

propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate (PubChem CID 5073803) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate.

Molecular Properties

Compound Namepropyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
PubChem CID5073803
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Namepropyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
SMILESCCCOC(=O)CCn1c(=O)sc2ccccc21
InChIInChI=1S/C13H15NO3S/c1-2-9-17-12(15)7-8-14-10-5-3-4-6-11(10)18-13(14)16/h3-6H,2,7-9H2,1H3
InChIKeyHSJLMWWMGJJDHA-UHFFFAOYSA-N
XLogP2.41
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 5159797
3-undecyl-1,3-benzothiazol-2-one
CID 18823318
(3-methylphenyl) 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 18823337
naphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 18823346
ethyl 3-(5-fluoro-2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 68557564
N-(2-ethylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 767780
2-(4-methylphenoxy)ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 4280363
(2-oxo-1,3-benzothiazol-3-yl)methyl 2-phenylacetate;hydrate
CID 51056964
N-(4-methoxyphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 767797
2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate
CID 3924477
propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 648103
3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-one
CID 18823324

Frequently Asked Questions

What is the IUPAC name of propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate?
The IUPAC name of propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate (CID 5073803) is propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate.
What is the SMILES notation for propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate?
The canonical SMILES for propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate is CCCOC(=O)CCn1c(=O)sc2ccccc21.
What is the InChIKey of propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate?
The InChIKey is HSJLMWWMGJJDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-2-9-17-12(15)7-8-14-10-5-3-4-6-11(10)18-13(14)16/h3-6H,2,7-9H2,1H3.
What are the key properties of propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate?
propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate has a molecular weight of 265.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate is sourced from PubChem (CID 5073803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).