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

C19H18N2O6S — CID 8519867

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCOc1ccc(C(=O)COC(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C19H18N2O6S/c1-21(19-15-5-3-4-6-17(15)28(24,25)20-19)11-18(23)27-12-16(22)13-7-9-14(26-2)10-8-13/h3-10H,11-12H2,1-2H3
InChIKeyQCMKXPUEHKOUTH-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.50
Rot. Bonds6

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

[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (PubChem CID 8519867) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
PubChem CID8519867
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCOc1ccc(C(=O)COC(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C19H18N2O6S/c1-21(19-15-5-3-4-6-17(15)28(24,25)20-19)11-18(23)27-12-16(22)13-7-9-14(26-2)10-8-13/h3-10H,11-12H2,1-2H3
InChIKeyQCMKXPUEHKOUTH-UHFFFAOYSA-N
XLogP1.50
TPSA102.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (CID 8519867) is [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is COc1ccc(C(=O)COC(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The InChIKey is QCMKXPUEHKOUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-21(19-15-5-3-4-6-17(15)28(24,25)20-19)11-18(23)27-12-16(22)13-7-9-14(26-2)10-8-13/h3-10H,11-12H2,1-2H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate has a molecular weight of 402.43 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is sourced from PubChem (CID 8519867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).