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

C12H12N2O3S — CID 739515

IUPACethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(C)=O)sc2c1
InChIInChI=1S/C12H12N2O3S/c1-3-17-11(16)8-4-5-9-10(6-8)18-12(14-9)13-7(2)15/h4-6H,3H2,1-2H3,(H,13,14,15)
InChIKeyQAJGZBLGLSUJGX-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.43
Rot. Bonds3

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

ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate (PubChem CID 739515) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
PubChem CID739515
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Nameethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(C)=O)sc2c1
InChIInChI=1S/C12H12N2O3S/c1-3-17-11(16)8-4-5-9-10(6-8)18-12(14-9)13-7(2)15/h4-6H,3H2,1-2H3,(H,13,14,15)
InChIKeyQAJGZBLGLSUJGX-UHFFFAOYSA-N
XLogP2.43
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate (CID 739515) is ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(C)=O)sc2c1.
What is the InChIKey of ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate?
The InChIKey is QAJGZBLGLSUJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-3-17-11(16)8-4-5-9-10(6-8)18-12(14-9)13-7(2)15/h4-6H,3H2,1-2H3,(H,13,14,15).
What are the key properties of ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate?
ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate has a molecular weight of 264.31 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 739515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).