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

C18H14F2N2O5S — CID 8519802

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)c1ccc(F)c(F)c1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H14F2N2O5S/c1-22(18-12-4-2-3-5-16(12)28(25,26)21-18)9-17(24)27-10-15(23)11-6-7-13(19)14(20)8-11/h2-8H,9-10H2,1H3
InChIKeyNMDBMLOAHYTEKI-UHFFFAOYSA-N
MW408.38 g/mol
LogP1.77
Rot. Bonds5

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

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (PubChem CID 8519802) has the molecular formula C18H14F2N2O5S and a molecular weight of 408.38 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
PubChem CID8519802
Molecular FormulaC18H14F2N2O5S
Molecular Weight408.38 g/mol
Exact Mass408.06
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)c1ccc(F)c(F)c1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H14F2N2O5S/c1-22(18-12-4-2-3-5-16(12)28(25,26)21-18)9-17(24)27-10-15(23)11-6-7-13(19)14(20)8-11/h2-8H,9-10H2,1H3
InChIKeyNMDBMLOAHYTEKI-UHFFFAOYSA-N
XLogP1.77
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(3,4-difluorophenyl)-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-(3,4-Difluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714199
[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-[(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
[(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
[2-(3-Fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8677415
[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-(3,4-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (CID 8519802) is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is CN(CC(=O)OCC(=O)c1ccc(F)c(F)c1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The InChIKey is NMDBMLOAHYTEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O5S/c1-22(18-12-4-2-3-5-16(12)28(25,26)21-18)9-17(24)27-10-15(23)11-6-7-13(19)14(20)8-11/h2-8H,9-10H2,1H3.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate has a molecular weight of 408.38 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is sourced from PubChem (CID 8519802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).