[2-(4-ethylphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate

C20H20N2O5S — CID 8519795

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCCc1ccc(C(=O)COC(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C20H20N2O5S/c1-3-14-8-10-15(11-9-14)17(23)13-27-19(24)12-22(2)20-16-6-4-5-7-18(16)28(25,26)21-20/h4-11H,3,12-13H2,1-2H3
InChIKeyDBZBLFFZNHCNIF-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.06
Rot. Bonds6

About [2-(4-ethylphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate

[2-(4-ethylphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (PubChem CID 8519795) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
PubChem CID8519795
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCCc1ccc(C(=O)COC(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C20H20N2O5S/c1-3-14-8-10-15(11-9-14)17(23)13-27-19(24)12-22(2)20-16-6-4-5-7-18(16)28(25,26)21-20/h4-11H,3,12-13H2,1-2H3
InChIKeyDBZBLFFZNHCNIF-UHFFFAOYSA-N
XLogP2.06
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (CID 8519795) is [2-(4-ethylphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is CCc1ccc(C(=O)COC(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The InChIKey is DBZBLFFZNHCNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-3-14-8-10-15(11-9-14)17(23)13-27-19(24)12-22(2)20-16-6-4-5-7-18(16)28(25,26)21-20/h4-11H,3,12-13H2,1-2H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
[2-(4-ethylphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate has a molecular weight of 400.46 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is sourced from PubChem (CID 8519795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).