3-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

C26H26FN3O4S — CID 45199362

About 3-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

3-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione (PubChem CID 45199362) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 3-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• PubChem CID: 45199362
• Molecular Formula: C26H26FN3O4S
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.16
• IUPAC Name: 3-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• SMILES: COCCN1C(=O)CC(CC(=O)N2CCCC2c2nc3ccccc3s2)(c2ccccc2F)C1=O
• InChI: InChI=1S/C26H26FN3O4S/c1-34-14-13-30-23(32)16-26(25(30)33,17-7-2-3-8-18(17)27)15-22(31)29-12-6-10-20(29)24-28-19-9-4-5-11-21(19)35-24/h2-5,7-9,11,20H,6,10,12-16H2,1H3
• InChIKey: YLVVRDLLNLXDKM-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 79.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?

The IUPAC name of 3-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione (CID 45199362) is 3-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione.

What is the SMILES notation for 3-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?

The canonical SMILES for 3-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione is COCCN1C(=O)CC(CC(=O)N2CCCC2c2nc3ccccc3s2)(c2ccccc2F)C1=O.

What is the InChIKey of 3-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?

The InChIKey is YLVVRDLLNLXDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4S/c1-34-14-13-30-23(32)16-26(25(30)33,17-7-2-3-8-18(17)27)15-22(31)29-12-6-10-20(29)24-28-19-9-4-5-11-21(19)35-24/h2-5,7-9,11,20H,6,10,12-16H2,1H3.

What are the key properties of 3-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?

3-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione has a molecular weight of 495.58 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 45199362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).