[2-(4-fluoroanilino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate

C20H18FN3O5S — CID 40942785

About [2-(4-fluoroanilino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate

[2-(4-fluoroanilino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate (PubChem CID 40942785) has the molecular formula C20H18FN3O5S and a molecular weight of 431.45 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-(4-fluoroanilino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
• PubChem CID: 40942785
• Molecular Formula: C20H18FN3O5S
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.10
• IUPAC Name: [2-(4-fluoroanilino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
• SMILES: O=C(COC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)Nc1ccc(F)cc1
• InChI: InChI=1S/C20H18FN3O5S/c21-13-7-9-14(10-8-13)22-18(25)12-29-20(26)16-5-3-11-24(16)19-15-4-1-2-6-17(15)30(27,28)23-19/h1-2,4,6-10,16H,3,5,11-12H2,(H,22,25)/t16-/m0/s1
• InChIKey: QMJNSJHGQIJMPC-INIZCTEOSA-N
• XLogP: 1.92
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?

The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate (CID 40942785) is [2-(4-fluoroanilino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate.

What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?

The canonical SMILES for [2-(4-fluoroanilino)-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)Nc1ccc(F)cc1.

What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?

The InChIKey is QMJNSJHGQIJMPC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18FN3O5S/c21-13-7-9-14(10-8-13)22-18(25)12-29-20(26)16-5-3-11-24(16)19-15-4-1-2-6-17(15)30(27,28)23-19/h1-2,4,6-10,16H,3,5,11-12H2,(H,22,25)/t16-/m0/s1.

What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?

[2-(4-fluoroanilino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-fluoroanilino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 40942785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).