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

C12H11N3O4S — CID 8519671

IUPACcyanomethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCN(CC(=O)OCC#N)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H11N3O4S/c1-15(8-11(16)19-7-6-13)12-9-4-2-3-5-10(9)20(17,18)14-12/h2-5H,7-8H2,1H3
InChIKeyCHCASIRZWQNARO-UHFFFAOYSA-N
MW293.30 g/mol
LogP0.13
Rot. Bonds3

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

cyanomethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (PubChem CID 8519671) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is cyanomethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.

Molecular Properties

Compound Namecyanomethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
PubChem CID8519671
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Namecyanomethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCN(CC(=O)OCC#N)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H11N3O4S/c1-15(8-11(16)19-7-6-13)12-9-4-2-3-5-10(9)20(17,18)14-12/h2-5H,7-8H2,1H3
InChIKeyCHCASIRZWQNARO-UHFFFAOYSA-N
XLogP0.13
TPSA99.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The IUPAC name of cyanomethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (CID 8519671) is cyanomethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.
What is the SMILES notation for cyanomethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The canonical SMILES for cyanomethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is CN(CC(=O)OCC#N)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of cyanomethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The InChIKey is CHCASIRZWQNARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-15(8-11(16)19-7-6-13)12-9-4-2-3-5-10(9)20(17,18)14-12/h2-5H,7-8H2,1H3.
What are the key properties of cyanomethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
cyanomethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate has a molecular weight of 293.30 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is sourced from PubChem (CID 8519671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).