[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

C18H13F2NO6S — CID 16617469

IUPAC[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESCC(OC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H13F2NO6S/c1-10(17(23)11-6-7-13(19)14(20)8-11)27-16(22)9-21-18(24)12-4-2-3-5-15(12)28(21,25)26/h2-8,10H,9H2,1H3
InChIKeyWACOQMVMPDKTOQ-UHFFFAOYSA-N
MW409.37 g/mol
LogP1.92
Rot. Bonds5

About [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (PubChem CID 16617469) has the molecular formula C18H13F2NO6S and a molecular weight of 409.37 g/mol. Its IUPAC name is [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Name[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
PubChem CID16617469
Molecular FormulaC18H13F2NO6S
Molecular Weight409.37 g/mol
Exact Mass409.04
IUPAC Name[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESCC(OC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H13F2NO6S/c1-10(17(23)11-6-7-13(19)14(20)8-11)27-16(22)9-21-18(24)12-4-2-3-5-15(12)28(21,25)26/h2-8,10H,9H2,1H3
InChIKeyWACOQMVMPDKTOQ-UHFFFAOYSA-N
XLogP1.92
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The IUPAC name of [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (CID 16617469) is [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.
What is the SMILES notation for [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The canonical SMILES for [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is CC(OC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The InChIKey is WACOQMVMPDKTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO6S/c1-10(17(23)11-6-7-13(19)14(20)8-11)27-16(22)9-21-18(24)12-4-2-3-5-15(12)28(21,25)26/h2-8,10H,9H2,1H3.
What are the key properties of [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate has a molecular weight of 409.37 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is sourced from PubChem (CID 16617469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).