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

C12H14N2O4S — CID 892516

IUPACethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H14N2O4S/c1-3-18-11(15)8-14(2)12-9-6-4-5-7-10(9)19(16,17)13-12/h4-7H,3,8H2,1-2H3
InChIKeySODLEXHNFVHUFO-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.63
Rot. Bonds3

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

ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (PubChem CID 892516) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
PubChem CID892516
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Nameethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H14N2O4S/c1-3-18-11(15)8-14(2)12-9-6-4-5-7-10(9)19(16,17)13-12/h4-7H,3,8H2,1-2H3
InChIKeySODLEXHNFVHUFO-UHFFFAOYSA-N
XLogP0.63
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.63
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-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (CID 892516) is ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is CCOC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The InChIKey is SODLEXHNFVHUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-3-18-11(15)8-14(2)12-9-6-4-5-7-10(9)19(16,17)13-12/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate has a molecular weight of 282.32 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is sourced from PubChem (CID 892516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).