(2-oxo-2-thiophen-2-ylethyl) (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate

C18H16N2O5S2 — CID 11935081

IUPAC(2-oxo-2-thiophen-2-ylethyl) (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)c1cccs1
InChIInChI=1S/C18H16N2O5S2/c21-14(15-7-4-10-26-15)11-25-18(22)13-6-3-9-20(13)17-12-5-1-2-8-16(12)27(23,24)19-17/h1-2,4-5,7-8,10,13H,3,6,9,11H2/t13-/m0/s1
InChIKeyOXABVVZAUVBUDS-ZDUSSCGKSA-N
MW404.47 g/mol
LogP2.09
Rot. Bonds4

About (2-oxo-2-thiophen-2-ylethyl) (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate

(2-oxo-2-thiophen-2-ylethyl) (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate (PubChem CID 11935081) has the molecular formula C18H16N2O5S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
PubChem CID11935081
Molecular FormulaC18H16N2O5S2
Molecular Weight404.47 g/mol
Exact Mass404.05
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)c1cccs1
InChIInChI=1S/C18H16N2O5S2/c21-14(15-7-4-10-26-15)11-25-18(22)13-6-3-9-20(13)17-12-5-1-2-8-16(12)27(23,24)19-17/h1-2,4-5,7-8,10,13H,3,6,9,11H2/t13-/m0/s1
InChIKeyOXABVVZAUVBUDS-ZDUSSCGKSA-N
XLogP2.09
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate (CID 11935081) is (2-oxo-2-thiophen-2-ylethyl) (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) (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)c1cccs1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
The InChIKey is OXABVVZAUVBUDS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16N2O5S2/c21-14(15-7-4-10-26-15)11-25-18(22)13-6-3-9-20(13)17-12-5-1-2-8-16(12)27(23,24)19-17/h1-2,4-5,7-8,10,13H,3,6,9,11H2/t13-/m0/s1.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
(2-oxo-2-thiophen-2-ylethyl) (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 11935081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).