phenacyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate

C20H18N2O5S — CID 8950629

IUPACphenacyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C20H18N2O5S/c23-17(14-7-2-1-3-8-14)13-27-20(24)16-10-6-12-22(16)19-15-9-4-5-11-18(15)28(25,26)21-19/h1-5,7-9,11,16H,6,10,12-13H2/t16-/m0/s1
InChIKeySBSCUKAJASADDU-INIZCTEOSA-N
MW398.44 g/mol
LogP2.03
Rot. Bonds4

About phenacyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate

phenacyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate (PubChem CID 8950629) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is phenacyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namephenacyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
PubChem CID8950629
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Namephenacyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C20H18N2O5S/c23-17(14-7-2-1-3-8-14)13-27-20(24)16-10-6-12-22(16)19-15-9-4-5-11-18(15)28(25,26)21-19/h1-5,7-9,11,16H,6,10,12-13H2/t16-/m0/s1
InChIKeySBSCUKAJASADDU-INIZCTEOSA-N
XLogP2.03
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-Fluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519700
[2-(3,4-Difluorophenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519802
[(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
(2-fluorophenyl)methyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
CID 8950575
(3-fluorophenyl)methyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
CID 11935084
[2-(4-Fluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 46610045
[2-(2,5-Difluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 46610072
[2-(2,5-difluorophenyl)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
CID 55943865

Frequently Asked Questions

What is the IUPAC name of phenacyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
The IUPAC name of phenacyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate (CID 8950629) is phenacyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for phenacyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for phenacyl (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)c1ccccc1.
What is the InChIKey of phenacyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
The InChIKey is SBSCUKAJASADDU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18N2O5S/c23-17(14-7-2-1-3-8-14)13-27-20(24)16-10-6-12-22(16)19-15-9-4-5-11-18(15)28(25,26)21-19/h1-5,7-9,11,16H,6,10,12-13H2/t16-/m0/s1.
What are the key properties of phenacyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
phenacyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 8950629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).