[2-(2,5-difluorophenyl)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate

C20H16F2N2O5S — CID 55943865

IUPAC[2-(2,5-difluorophenyl)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)c1cc(F)ccc1F
InChIInChI=1S/C20H16F2N2O5S/c21-12-7-8-15(22)14(10-12)17(25)11-29-20(26)16-5-3-9-24(16)19-13-4-1-2-6-18(13)30(27,28)23-19/h1-2,4,6-8,10,16H,3,5,9,11H2/t16-/m0/s1
InChIKeyZSXILCLOGXTNAW-INIZCTEOSA-N
MW434.42 g/mol
LogP2.30
Rot. Bonds4

About [2-(2,5-difluorophenyl)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate

[2-(2,5-difluorophenyl)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate (PubChem CID 55943865) has the molecular formula C20H16F2N2O5S and a molecular weight of 434.42 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
PubChem CID55943865
Molecular FormulaC20H16F2N2O5S
Molecular Weight434.42 g/mol
Exact Mass434.07
IUPAC Name[2-(2,5-difluorophenyl)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)c1cc(F)ccc1F
InChIInChI=1S/C20H16F2N2O5S/c21-12-7-8-15(22)14(10-12)17(25)11-29-20(26)16-5-3-9-24(16)19-13-4-1-2-6-18(13)30(27,28)23-19/h1-2,4,6-8,10,16H,3,5,9,11H2/t16-/m0/s1
InChIKeyZSXILCLOGXTNAW-INIZCTEOSA-N
XLogP2.30
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate (CID 55943865) is [2-(2,5-difluorophenyl)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)c1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
The InChIKey is ZSXILCLOGXTNAW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H16F2N2O5S/c21-12-7-8-15(22)14(10-12)17(25)11-29-20(26)16-5-3-9-24(16)19-13-4-1-2-6-18(13)30(27,28)23-19/h1-2,4,6-8,10,16H,3,5,9,11H2/t16-/m0/s1.
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
[2-(2,5-difluorophenyl)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate has a molecular weight of 434.42 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55943865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).