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

C18H15FN2O5S — CID 8677415

IUPAC[2-(3-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)c1cccc(F)c1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H15FN2O5S/c1-21(18-14-7-2-3-8-16(14)27(24,25)20-18)10-17(23)26-11-15(22)12-5-4-6-13(19)9-12/h2-9H,10-11H2,1H3
InChIKeyAPELYWCFVIKJPH-UHFFFAOYSA-N
MW390.39 g/mol
LogP1.63
Rot. Bonds5

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

[2-(3-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (PubChem CID 8677415) has the molecular formula C18H15FN2O5S and a molecular weight of 390.39 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
PubChem CID8677415
Molecular FormulaC18H15FN2O5S
Molecular Weight390.39 g/mol
Exact Mass390.07
IUPAC Name[2-(3-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)c1cccc(F)c1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H15FN2O5S/c1-21(18-14-7-2-3-8-16(14)27(24,25)20-18)10-17(23)26-11-15(22)12-5-4-6-13(19)9-12/h2-9H,10-11H2,1H3
InChIKeyAPELYWCFVIKJPH-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

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

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Related Compounds

2-[4-(1,1-Dioxido-1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl 2-fluorobenzoate
CID 990895
[2-(2,5-Difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135495211
Phenacyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135454501
[2-(4-Fluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135583054
2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)(methyl)amino]ethyl benzoate
CID 683775
2-[4-(1,1-Dioxido-1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl 4-fluorobenzoate
CID 1491087
[2-(4-Fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519700
[2-(3,4-Difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519802
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519949
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519953
[1-(3,4-Difluorophenyl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 16617469
[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 27910744

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (CID 8677415) is [2-(3-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.
What is the SMILES notation for [2-(3-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The canonical SMILES for [2-(3-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is CN(CC(=O)OCC(=O)c1cccc(F)c1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of [2-(3-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The InChIKey is APELYWCFVIKJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O5S/c1-21(18-14-7-2-3-8-16(14)27(24,25)20-18)10-17(23)26-11-15(22)12-5-4-6-13(19)9-12/h2-9H,10-11H2,1H3.
What are the key properties of [2-(3-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
[2-(3-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-(3-fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is sourced from PubChem (CID 8677415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).