[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate

C18H19N3O6S — CID 11935083

About [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate (PubChem CID 11935083) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
• PubChem CID: 11935083
• Molecular Formula: C18H19N3O6S
• Molecular Weight: 405.43 g/mol
• Exact Mass: 405.10
• IUPAC Name: [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
• SMILES: O=C(OCC(=O)N1CCCC1=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
• InChI: InChI=1S/C18H19N3O6S/c22-15-8-4-10-21(15)16(23)11-27-18(24)13-6-3-9-20(13)17-12-5-1-2-7-14(12)28(25,26)19-17/h1-2,5,7,13H,3-4,6,8-11H2/t13-/m0/s1
• InChIKey: ASXLJWGGNSUOLE-ZDUSSCGKSA-N
• XLogP: 0.29
• TPSA: 113.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.43
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?

The IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate (CID 11935083) is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate.

What is the SMILES notation for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?

The canonical SMILES for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate is O=C(OCC(=O)N1CCCC1=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.

What is the InChIKey of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?

The InChIKey is ASXLJWGGNSUOLE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19N3O6S/c22-15-8-4-10-21(15)16(23)11-27-18(24)13-6-3-9-20(13)17-12-5-1-2-7-14(12)28(25,26)19-17/h1-2,5,7,13H,3-4,6,8-11H2/t13-/m0/s1.

What are the key properties of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate has a molecular weight of 405.43 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 11935083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).