[2-(2,5-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

C17H12F2N2O5S — CID 135495211

IUPAC[2-(2,5-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)OCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C17H12F2N2O5S/c18-10-5-6-13(19)12(7-10)14(22)9-26-16(23)8-20-17-11-3-1-2-4-15(11)27(24,25)21-17/h1-7H,8-9H2,(H,20,21)
InChIKeyRZGBYGMBENVLAJ-UHFFFAOYSA-N
MW394.36 g/mol
LogP1.43
Rot. Bonds5

About [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

[2-(2,5-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (PubChem CID 135495211) has the molecular formula C17H12F2N2O5S and a molecular weight of 394.36 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
PubChem CID135495211
Molecular FormulaC17H12F2N2O5S
Molecular Weight394.36 g/mol
Exact Mass394.04
IUPAC Name[2-(2,5-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)OCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C17H12F2N2O5S/c18-10-5-6-13(19)12(7-10)14(22)9-26-16(23)8-20-17-11-3-1-2-4-15(11)27(24,25)21-17/h1-7H,8-9H2,(H,20,21)
InChIKeyRZGBYGMBENVLAJ-UHFFFAOYSA-N
XLogP1.43
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (CID 135495211) is [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is O=C(C/N=C1\NS(=O)(=O)c2ccccc21)OCC(=O)c1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The InChIKey is RZGBYGMBENVLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O5S/c18-10-5-6-13(19)12(7-10)14(22)9-26-16(23)8-20-17-11-3-1-2-4-15(11)27(24,25)21-17/h1-7H,8-9H2,(H,20,21).
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate has a molecular weight of 394.36 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is sourced from PubChem (CID 135495211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).