ethyl 2-methyl-1,3-benzothiazole-7-carboxylate

C11H11NO2S — CID 135397113

IUPACethyl 2-methyl-1,3-benzothiazole-7-carboxylate
SMILESCCOC(=O)c1cccc2nc(C)sc12
InChIInChI=1S/C11H11NO2S/c1-3-14-11(13)8-5-4-6-9-10(8)15-7(2)12-9/h4-6H,3H2,1-2H3
InChIKeyZWXGSSHXEXPURO-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.78
Rot. Bonds2

About ethyl 2-methyl-1,3-benzothiazole-7-carboxylate

ethyl 2-methyl-1,3-benzothiazole-7-carboxylate (PubChem CID 135397113) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is ethyl 2-methyl-1,3-benzothiazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1,3-benzothiazole-7-carboxylate
PubChem CID135397113
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Nameethyl 2-methyl-1,3-benzothiazole-7-carboxylate
SMILESCCOC(=O)c1cccc2nc(C)sc12
InChIInChI=1S/C11H11NO2S/c1-3-14-11(13)8-5-4-6-9-10(8)15-7(2)12-9/h4-6H,3H2,1-2H3
InChIKeyZWXGSSHXEXPURO-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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Related Compounds

ethyl 2-(3-aminoazetidin-1-yl)-1,3-benzothiazole-7-carboxylate
CID 67549305
diethyl phenazine-1,6-dicarboxylate
CID 71514835
N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-7-carboxamide
CID 166302268
2-ethoxy-1,3-benzothiazole-7-carboxylic acid
CID 119086424
ethyl 2H-benzotriazole-4-carboxylate
CID 14534407
ethyl 2-amino-1,3-benzothiazole-4-carboxylate
CID 19894837
ethyl chrysene-1-carboxylate
CID 86251232
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 2-methyl-1H-benzimidazole-4-carboxylate
CID 18680979
ethyl 2-[4-(7-cyano-6-methyl-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate
CID 23634140
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1,3-benzothiazole-7-carboxylate?
The IUPAC name of ethyl 2-methyl-1,3-benzothiazole-7-carboxylate (CID 135397113) is ethyl 2-methyl-1,3-benzothiazole-7-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1,3-benzothiazole-7-carboxylate?
The canonical SMILES for ethyl 2-methyl-1,3-benzothiazole-7-carboxylate is CCOC(=O)c1cccc2nc(C)sc12.
What is the InChIKey of ethyl 2-methyl-1,3-benzothiazole-7-carboxylate?
The InChIKey is ZWXGSSHXEXPURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-3-14-11(13)8-5-4-6-9-10(8)15-7(2)12-9/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-1,3-benzothiazole-7-carboxylate?
ethyl 2-methyl-1,3-benzothiazole-7-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-7-carboxylate is sourced from PubChem (CID 135397113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).