ethyl 2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate

C17H15NO5S — CID 3732922

IUPACethyl 2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
SMILESCCOC(=O)c1ccccc1CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H15NO5S/c1-2-23-17(20)13-8-4-3-7-12(13)11-18-16(19)14-9-5-6-10-15(14)24(18,21)22/h3-10H,2,11H2,1H3
InChIKeyREGZNPJYCLZAGC-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.21
Rot. Bonds4

About ethyl 2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate

ethyl 2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate (PubChem CID 3732922) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is ethyl 2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
PubChem CID3732922
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Nameethyl 2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
SMILESCCOC(=O)c1ccccc1CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H15NO5S/c1-2-23-17(20)13-8-4-3-7-12(13)11-18-16(19)14-9-5-6-10-15(14)24(18,21)22/h3-10H,2,11H2,1H3
InChIKeyREGZNPJYCLZAGC-UHFFFAOYSA-N
XLogP2.21
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate?
The IUPAC name of ethyl 2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate (CID 3732922) is ethyl 2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate.
What is the SMILES notation for ethyl 2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate?
The canonical SMILES for ethyl 2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate is CCOC(=O)c1ccccc1CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of ethyl 2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate?
The InChIKey is REGZNPJYCLZAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-2-23-17(20)13-8-4-3-7-12(13)11-18-16(19)14-9-5-6-10-15(14)24(18,21)22/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate?
ethyl 2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate has a molecular weight of 345.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate is sourced from PubChem (CID 3732922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).