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

C18H16FN3O5S — CID 8519819

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)Nc1cccc(F)c1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H16FN3O5S/c1-22(18-14-7-2-3-8-15(14)28(25,26)21-18)10-17(24)27-11-16(23)20-13-6-4-5-12(19)9-13/h2-9H,10-11H2,1H3,(H,20,23)
InChIKeyCWAXKDXRTFIYPG-UHFFFAOYSA-N
MW405.41 g/mol
LogP1.39
Rot. Bonds5

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

[2-(3-fluoroanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (PubChem CID 8519819) has the molecular formula C18H16FN3O5S and a molecular weight of 405.41 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
PubChem CID8519819
Molecular FormulaC18H16FN3O5S
Molecular Weight405.41 g/mol
Exact Mass405.08
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)Nc1cccc(F)c1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H16FN3O5S/c1-22(18-14-7-2-3-8-15(14)28(25,26)21-18)10-17(24)27-11-16(23)20-13-6-4-5-12(19)9-13/h2-9H,10-11H2,1H3,(H,20,23)
InChIKeyCWAXKDXRTFIYPG-UHFFFAOYSA-N
XLogP1.39
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519970
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 55748872
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]acetamide
CID 17458386
[2-(3-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4855820
[2-(3-fluoroanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8589788
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide
CID 51160041
[2-(3-fluoroanilino)-2-oxoethyl] 3-acetamidopropanoate
CID 7197279
N-(3-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 892331
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 51204936
N-(3-fluorophenyl)-2-[methyl-[2-oxo-2-(2-phenylanilino)ethyl]amino]acetamide
CID 2465262
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602784
[2-(3-fluoroanilino)-2-oxoethyl] but-2-enoate
CID 5254570

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (CID 8519819) is [2-(3-fluoroanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is CN(CC(=O)OCC(=O)Nc1cccc(F)c1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The InChIKey is CWAXKDXRTFIYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O5S/c1-22(18-14-7-2-3-8-15(14)28(25,26)21-18)10-17(24)27-11-16(23)20-13-6-4-5-12(19)9-13/h2-9H,10-11H2,1H3,(H,20,23).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
[2-(3-fluoroanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate has a molecular weight of 405.41 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is sourced from PubChem (CID 8519819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).