2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl benzoate

C17H16N2O4S — CID 683775

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl benzoate
SMILESCN(CCOC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H16N2O4S/c1-19(11-12-23-17(20)13-7-3-2-4-8-13)16-14-9-5-6-10-15(14)24(21,22)18-16/h2-10H,11-12H2,1H3
InChIKeyKKFYWKGTZGCAQM-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.92
Rot. Bonds4

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl benzoate

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl benzoate (PubChem CID 683775) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl benzoate.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl benzoate
PubChem CID683775
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl benzoate
SMILESCN(CCOC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H16N2O4S/c1-19(11-12-23-17(20)13-7-3-2-4-8-13)16-14-9-5-6-10-15(14)24(21,22)18-16/h2-10H,11-12H2,1H3
InChIKeyKKFYWKGTZGCAQM-UHFFFAOYSA-N
XLogP1.92
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl benzoate?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl benzoate (CID 683775) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl benzoate.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl benzoate?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl benzoate is CN(CCOC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl benzoate?
The InChIKey is KKFYWKGTZGCAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-19(11-12-23-17(20)13-7-3-2-4-8-13)16-14-9-5-6-10-15(14)24(21,22)18-16/h2-10H,11-12H2,1H3.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl benzoate?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl benzoate has a molecular weight of 344.39 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl benzoate is sourced from PubChem (CID 683775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).