[2-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate

C13H15N3O5S — CID 8519816

IUPAC[2-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCNC(=O)COC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H15N3O5S/c1-14-11(17)8-21-12(18)7-16(2)13-9-5-3-4-6-10(9)22(19,20)15-13/h3-6H,7-8H2,1-2H3,(H,14,17)
InChIKeyDSMBZNPLLITMSJ-UHFFFAOYSA-N
MW325.35 g/mol
LogP-0.64
Rot. Bonds4

About [2-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate

[2-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (PubChem CID 8519816) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
PubChem CID8519816
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC Name[2-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCNC(=O)COC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H15N3O5S/c1-14-11(17)8-21-12(18)7-16(2)13-9-5-3-4-6-10(9)22(19,20)15-13/h3-6H,7-8H2,1-2H3,(H,14,17)
InChIKeyDSMBZNPLLITMSJ-UHFFFAOYSA-N
XLogP-0.64
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate 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-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (CID 8519816) is [2-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is CNC(=O)COC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The InChIKey is DSMBZNPLLITMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5S/c1-14-11(17)8-21-12(18)7-16(2)13-9-5-3-4-6-10(9)22(19,20)15-13/h3-6H,7-8H2,1-2H3,(H,14,17).
What are the key properties of [2-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
[2-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate has a molecular weight of 325.35 g/mol, XLogP of -0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is sourced from PubChem (CID 8519816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).