ethyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate

C17H15NO5S — CID 2951760

IUPACethyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C17H15NO5S/c1-2-23-17(20)13-9-7-12(8-10-13)11-18-16(19)14-5-3-4-6-15(14)24(18,21)22/h3-10H,2,11H2,1H3
InChIKeySGAUWIYBLBTXLZ-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.21
Rot. Bonds4

About ethyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate

ethyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate (PubChem CID 2951760) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is ethyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
PubChem CID2951760
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Nameethyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C17H15NO5S/c1-2-23-17(20)13-9-7-12(8-10-13)11-18-16(19)14-5-3-4-6-15(14)24(18,21)22/h3-10H,2,11H2,1H3
InChIKeySGAUWIYBLBTXLZ-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 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate?
The IUPAC name of ethyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate (CID 2951760) is ethyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate?
The canonical SMILES for ethyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate is CCOC(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of ethyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate?
The InChIKey is SGAUWIYBLBTXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-2-23-17(20)13-9-7-12(8-10-13)11-18-16(19)14-5-3-4-6-15(14)24(18,21)22/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate?
ethyl 4-[(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 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate is sourced from PubChem (CID 2951760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).