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

C12H13NO2S — CID 79022075

IUPACethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate
SMILESCCOC(=O)Cc1nc2cc(C)ccc2s1
InChIInChI=1S/C12H13NO2S/c1-3-15-12(14)7-11-13-9-6-8(2)4-5-10(9)16-11/h4-6H,3,7H2,1-2H3
InChIKeyGFBSIFPJPCHYES-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.71
Rot. Bonds3

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

ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate (PubChem CID 79022075) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate
PubChem CID79022075
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Nameethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate
SMILESCCOC(=O)Cc1nc2cc(C)ccc2s1
InChIInChI=1S/C12H13NO2S/c1-3-15-12(14)7-11-13-9-6-8(2)4-5-10(9)16-11/h4-6H,3,7H2,1-2H3
InChIKeyGFBSIFPJPCHYES-UHFFFAOYSA-N
XLogP2.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate
CID 60648615
(5-methyl-1,3-benzothiazol-2-yl)methanamine;dihydrochloride
CID 126806025
(2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid
CID 57034889
ethyl 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetate
CID 16566879
methyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate
CID 79475132
ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)pentanoate
CID 79475451
ethyl 2-[6-bromo-5-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetate
CID 118226946
ethyl 1-(5-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate
CID 79472492
ethyl 2-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]acetate
CID 28942120
1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone
CID 116581404
ethyl 2-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)acetate
CID 19360973
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate?
The IUPAC name of ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate (CID 79022075) is ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate?
The canonical SMILES for ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate is CCOC(=O)Cc1nc2cc(C)ccc2s1.
What is the InChIKey of ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate?
The InChIKey is GFBSIFPJPCHYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-3-15-12(14)7-11-13-9-6-8(2)4-5-10(9)16-11/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate?
ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate has a molecular weight of 235.31 g/mol, XLogP of 2.71, 3 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)acetate is sourced from PubChem (CID 79022075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).