propyl 2-(2H-1,3-benzothiazol-3-yl)acetate

C12H15NO2S — CID 57355084

IUPACpropyl 2-(2H-1,3-benzothiazol-3-yl)acetate
SMILESCCCOC(=O)CN1CSc2ccccc21
InChIInChI=1S/C12H15NO2S/c1-2-7-15-12(14)8-13-9-16-11-6-4-3-5-10(11)13/h3-6H,2,7-9H2,1H3
InChIKeyHFKKYSSKTNMQMX-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.51
Rot. Bonds4

About propyl 2-(2H-1,3-benzothiazol-3-yl)acetate

propyl 2-(2H-1,3-benzothiazol-3-yl)acetate (PubChem CID 57355084) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is propyl 2-(2H-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namepropyl 2-(2H-1,3-benzothiazol-3-yl)acetate
PubChem CID57355084
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Namepropyl 2-(2H-1,3-benzothiazol-3-yl)acetate
SMILESCCCOC(=O)CN1CSc2ccccc21
InChIInChI=1S/C12H15NO2S/c1-2-7-15-12(14)8-13-9-16-11-6-4-3-5-10(11)13/h3-6H,2,7-9H2,1H3
InChIKeyHFKKYSSKTNMQMX-UHFFFAOYSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2H-1,3-benzothiazol-3-yl)ethyl carbamate
CID 90141343
azane;3-ethyl-2H-1,3-benzothiazole;sulfuric acid
CID 173262176
2-(2H-1,3-benzothiazol-3-yl)ethyl methanesulfonate
CID 150420321
3-benzyl-2H-1,3-benzothiazole
CID 5080554
ethyl 2-(3-pentyl-2H-benzimidazol-1-yl)acetate
CID 21322159
3-benzyl-2H-1,3-benzothiazole;hydrobromide
CID 173117012
propyl 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
CID 82025175
3-(1,3-dioxoisoindol-2-yl)propyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 55379674
bis(ethanethioic S-acid);3-methyl-2H-1,3-benzothiazole
CID 88660587
ethyl 2-[2-(2-oxo-2-propoxyethyl)phenyl]acetate
CID 140674199
propyl 2-(3-methyl-2H-imidazol-1-yl)acetate
CID 67523197
methyl 3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 22593921

Frequently Asked Questions

What is the IUPAC name of propyl 2-(2H-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of propyl 2-(2H-1,3-benzothiazol-3-yl)acetate (CID 57355084) is propyl 2-(2H-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for propyl 2-(2H-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for propyl 2-(2H-1,3-benzothiazol-3-yl)acetate is CCCOC(=O)CN1CSc2ccccc21.
What is the InChIKey of propyl 2-(2H-1,3-benzothiazol-3-yl)acetate?
The InChIKey is HFKKYSSKTNMQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-2-7-15-12(14)8-13-9-16-11-6-4-3-5-10(11)13/h3-6H,2,7-9H2,1H3.
What are the key properties of propyl 2-(2H-1,3-benzothiazol-3-yl)acetate?
propyl 2-(2H-1,3-benzothiazol-3-yl)acetate has a molecular weight of 237.32 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(2H-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 57355084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).