ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)pentanoate

C15H19NO2S — CID 79475451

IUPACethyl 2-(5-methyl-1,3-benzothiazol-2-yl)pentanoate
SMILESCCCC(C(=O)OCC)c1nc2cc(C)ccc2s1
InChIInChI=1S/C15H19NO2S/c1-4-6-11(15(17)18-5-2)14-16-12-9-10(3)7-8-13(12)19-14/h7-9,11H,4-6H2,1-3H3
InChIKeyURFRGQACJZLQNL-UHFFFAOYSA-N
MW277.39 g/mol
LogP4.05
Rot. Bonds5

About ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)pentanoate

ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)pentanoate (PubChem CID 79475451) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(5-methyl-1,3-benzothiazol-2-yl)pentanoate
PubChem CID79475451
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Nameethyl 2-(5-methyl-1,3-benzothiazol-2-yl)pentanoate
SMILESCCCC(C(=O)OCC)c1nc2cc(C)ccc2s1
InChIInChI=1S/C15H19NO2S/c1-4-6-11(15(17)18-5-2)14-16-12-9-10(3)7-8-13(12)19-14/h7-9,11H,4-6H2,1-3H3
InChIKeyURFRGQACJZLQNL-UHFFFAOYSA-N
XLogP4.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-1-(5-methyl-1,3-benzothiazol-2-yl)ethanamine
CID 81079007
ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate
CID 79022075
ethyl 2-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanoate
CID 79529044
4-[2-amino-2-(5-methyl-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol
CID 61071724
ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate
CID 88658515
(5-methyl-1,3-benzothiazol-2-yl)-phenylmethanamine
CID 43305034
ethyl 1-(5-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate
CID 79472492
ethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate
CID 60648615
ethyl 2-[5-(4-methylphenyl)thiophen-2-yl]pentanoate
CID 141010217
(2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid
CID 57034889
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
3-(5-bromo-1,3-benzothiazol-2-yl)heptanamide
CID 91478209

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)pentanoate?
The IUPAC name of ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)pentanoate (CID 79475451) is ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)pentanoate.
What is the SMILES notation for ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)pentanoate?
The canonical SMILES for ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)pentanoate is CCCC(C(=O)OCC)c1nc2cc(C)ccc2s1.
What is the InChIKey of ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)pentanoate?
The InChIKey is URFRGQACJZLQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-4-6-11(15(17)18-5-2)14-16-12-9-10(3)7-8-13(12)19-14/h7-9,11H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)pentanoate?
ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)pentanoate has a molecular weight of 277.39 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)pentanoate is sourced from PubChem (CID 79475451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).