2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

C25H24F3N3O6S — CID 87540190

About 2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 87540190) has the molecular formula C25H24F3N3O6S and a molecular weight of 551.54 g/mol. Its IUPAC name is 2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 87540190
• Molecular Formula: C25H24F3N3O6S
• Molecular Weight: 551.54 g/mol
• Exact Mass: 551.13
• IUPAC Name: 2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
• SMILES: COc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3nc4ccc(OC(F)(F)F)cc4s3)C2)cc1OC1CCCO1
• InChI: InChI=1S/C25H24F3N3O6S/c1-34-18-7-4-14(9-19(18)36-23-3-2-8-35-23)15-10-22(33)31(12-15)13-21(32)30-24-29-17-6-5-16(11-20(17)38-24)37-25(26,27)28/h4-7,9,11,15,23H,2-3,8,10,12-13H2,1H3,(H,29,30,32)/t15-,23?/m1/s1
• InChIKey: KJLMTMRSHWXLSB-NKTHEXPSSA-N
• XLogP: 4.67
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.54
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of 2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (CID 87540190) is 2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for 2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for 2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is COc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3nc4ccc(OC(F)(F)F)cc4s3)C2)cc1OC1CCCO1.

What is the InChIKey of 2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is KJLMTMRSHWXLSB-NKTHEXPSSA-N. The full InChI is InChI=1S/C25H24F3N3O6S/c1-34-18-7-4-14(9-19(18)36-23-3-2-8-35-23)15-10-22(33)31(12-15)13-21(32)30-24-29-17-6-5-16(11-20(17)38-24)37-25(26,27)28/h4-7,9,11,15,23H,2-3,8,10,12-13H2,1H3,(H,29,30,32)/t15-,23?/m1/s1.

What are the key properties of 2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?

2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 551.54 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 87540190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).