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

C18H15FN2O5S — CID 8519700

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)c1ccc(F)cc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H15FN2O5S/c1-21(18-14-4-2-3-5-16(14)27(24,25)20-18)10-17(23)26-11-15(22)12-6-8-13(19)9-7-12/h2-9H,10-11H2,1H3
InChIKeyIAJQXYCWQUQAHQ-UHFFFAOYSA-N
MW390.39 g/mol
LogP1.63
Rot. Bonds5

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

[2-(4-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (PubChem CID 8519700) has the molecular formula C18H15FN2O5S and a molecular weight of 390.39 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
PubChem CID8519700
Molecular FormulaC18H15FN2O5S
Molecular Weight390.39 g/mol
Exact Mass390.07
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)c1ccc(F)cc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H15FN2O5S/c1-21(18-14-4-2-3-5-16(14)27(24,25)20-18)10-17(23)26-11-15(22)12-6-8-13(19)9-7-12/h2-9H,10-11H2,1H3
InChIKeyIAJQXYCWQUQAHQ-UHFFFAOYSA-N
XLogP1.63
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (CID 8519700) is [2-(4-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is CN(CC(=O)OCC(=O)c1ccc(F)cc1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The InChIKey is IAJQXYCWQUQAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O5S/c1-21(18-14-4-2-3-5-16(14)27(24,25)20-18)10-17(23)26-11-15(22)12-6-8-13(19)9-7-12/h2-9H,10-11H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate has a molecular weight of 390.39 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is sourced from PubChem (CID 8519700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).