(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyrrolidine-2-carboxamide

C19H20N4O5S — CID 11936331

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyrrolidine-2-carboxamide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyrrolidine-2-carboxamide (PubChem CID 11936331) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyrrolidine-2-carboxamide
• PubChem CID: 11936331
• Molecular Formula: C19H20N4O5S
• Molecular Weight: 416.46 g/mol
• Exact Mass: 416.12
• IUPAC Name: (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyrrolidine-2-carboxamide
• SMILES: O=C(CNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)NCc1ccco1
• InChI: InChI=1S/C19H20N4O5S/c24-17(20-11-13-5-4-10-28-13)12-21-19(25)15-7-3-9-23(15)18-14-6-1-2-8-16(14)29(26,27)22-18/h1-2,4-6,8,10,15H,3,7,9,11-12H2,(H,20,24)(H,21,25)/t15-/m0/s1
• InChIKey: KTJWLMFIFXBQND-HNNXBMFYSA-N
• XLogP: 0.63
• TPSA: 121.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.46
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyrrolidine-2-carboxamide (CID 11936331) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyrrolidine-2-carboxamide is O=C(CNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)NCc1ccco1.

What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyrrolidine-2-carboxamide?

The InChIKey is KTJWLMFIFXBQND-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c24-17(20-11-13-5-4-10-28-13)12-21-19(25)15-7-3-9-23(15)18-14-6-1-2-8-16(14)29(26,27)22-18/h1-2,4-6,8,10,15H,3,7,9,11-12H2,(H,20,24)(H,21,25)/t15-/m0/s1.

What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyrrolidine-2-carboxamide?

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyrrolidine-2-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11936331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).