ethyl 2-hydroxy-2-(3-methyl-1,2-benzothiazol-6-yl)acetate

C12H13NO3S — CID 117381147

IUPACethyl 2-hydroxy-2-(3-methyl-1,2-benzothiazol-6-yl)acetate
SMILESCCOC(=O)C(O)c1ccc2c(C)nsc2c1
InChIInChI=1S/C12H13NO3S/c1-3-16-12(15)11(14)8-4-5-9-7(2)13-17-10(9)6-8/h4-6,11,14H,3H2,1-2H3
InChIKeyGWZNIKOXIWAHLJ-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.20
Rot. Bonds3

About ethyl 2-hydroxy-2-(3-methyl-1,2-benzothiazol-6-yl)acetate

ethyl 2-hydroxy-2-(3-methyl-1,2-benzothiazol-6-yl)acetate (PubChem CID 117381147) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(3-methyl-1,2-benzothiazol-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(3-methyl-1,2-benzothiazol-6-yl)acetate
PubChem CID117381147
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Nameethyl 2-hydroxy-2-(3-methyl-1,2-benzothiazol-6-yl)acetate
SMILESCCOC(=O)C(O)c1ccc2c(C)nsc2c1
InChIInChI=1S/C12H13NO3S/c1-3-16-12(15)11(14)8-4-5-9-7(2)13-17-10(9)6-8/h4-6,11,14H,3H2,1-2H3
InChIKeyGWZNIKOXIWAHLJ-UHFFFAOYSA-N
XLogP2.20
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 2-(3-bromo-4-propan-2-ylphenyl)-2-hydroxyacetate
CID 117485139
ethyl 2-hydroxy-2-(2-oxo-1H-quinoxalin-6-yl)acetate
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ethyl 2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)acetate
CID 117340177
ethyl 2-(3-bromo-1H-indol-6-yl)-2-hydroxyacetate
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ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(3-methyl-1,2-benzothiazol-6-yl)acetate?
The IUPAC name of ethyl 2-hydroxy-2-(3-methyl-1,2-benzothiazol-6-yl)acetate (CID 117381147) is ethyl 2-hydroxy-2-(3-methyl-1,2-benzothiazol-6-yl)acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-(3-methyl-1,2-benzothiazol-6-yl)acetate?
The canonical SMILES for ethyl 2-hydroxy-2-(3-methyl-1,2-benzothiazol-6-yl)acetate is CCOC(=O)C(O)c1ccc2c(C)nsc2c1.
What is the InChIKey of ethyl 2-hydroxy-2-(3-methyl-1,2-benzothiazol-6-yl)acetate?
The InChIKey is GWZNIKOXIWAHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-3-16-12(15)11(14)8-4-5-9-7(2)13-17-10(9)6-8/h4-6,11,14H,3H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-2-(3-methyl-1,2-benzothiazol-6-yl)acetate?
ethyl 2-hydroxy-2-(3-methyl-1,2-benzothiazol-6-yl)acetate has a molecular weight of 251.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(3-methyl-1,2-benzothiazol-6-yl)acetate is sourced from PubChem (CID 117381147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).