ethyl 2-methyl-1,3-benzothiazole-6-carboxylate

C11H11NO2S — CID 640775

IUPACethyl 2-methyl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C)sc2c1
InChIInChI=1S/C11H11NO2S/c1-3-14-11(13)8-4-5-9-10(6-8)15-7(2)12-9/h4-6H,3H2,1-2H3
InChIKeyXLUVVPRHNXGQJG-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.78
Rot. Bonds2

About ethyl 2-methyl-1,3-benzothiazole-6-carboxylate

ethyl 2-methyl-1,3-benzothiazole-6-carboxylate (PubChem CID 640775) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is ethyl 2-methyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1,3-benzothiazole-6-carboxylate
PubChem CID640775
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Nameethyl 2-methyl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C)sc2c1
InChIInChI=1S/C11H11NO2S/c1-3-14-11(13)8-4-5-9-10(6-8)15-7(2)12-9/h4-6H,3H2,1-2H3
InChIKeyXLUVVPRHNXGQJG-UHFFFAOYSA-N
XLogP2.78
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-methyl-1,3-benzothiazole-6-carboxylate (CID 640775) is ethyl 2-methyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-methyl-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(C)sc2c1.
What is the InChIKey of ethyl 2-methyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is XLUVVPRHNXGQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-3-14-11(13)8-4-5-9-10(6-8)15-7(2)12-9/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-1,3-benzothiazole-6-carboxylate?
ethyl 2-methyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 221.28 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 640775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).