1-[2-(1,3-benzothiazol-2-yloxy)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one

C24H26N2O5S — CID 69349982

About 1-[2-(1,3-benzothiazol-2-yloxy)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one

1-[2-(1,3-benzothiazol-2-yloxy)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one (PubChem CID 69349982) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yloxy)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzothiazol-2-yloxy)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one
• PubChem CID: 69349982
• Molecular Formula: C24H26N2O5S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.16
• IUPAC Name: 1-[2-(1,3-benzothiazol-2-yloxy)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one
• SMILES: COc1ccc(C2CC(=O)N(CCOc3nc4ccccc4s3)C2)cc1OC1CCCO1
• InChI: InChI=1S/C24H26N2O5S/c1-28-19-9-8-16(13-20(19)31-23-7-4-11-29-23)17-14-22(27)26(15-17)10-12-30-24-25-18-5-2-3-6-21(18)32-24/h2-3,5-6,8-9,13,17,23H,4,7,10-12,14-15H2,1H3
• InChIKey: BHGJLXSBTMJYKR-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 70.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yloxy)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one?

The IUPAC name of 1-[2-(1,3-benzothiazol-2-yloxy)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one (CID 69349982) is 1-[2-(1,3-benzothiazol-2-yloxy)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yloxy)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one?

The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yloxy)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one is COc1ccc(C2CC(=O)N(CCOc3nc4ccccc4s3)C2)cc1OC1CCCO1.

What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yloxy)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one?

The InChIKey is BHGJLXSBTMJYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-28-19-9-8-16(13-20(19)31-23-7-4-11-29-23)17-14-22(27)26(15-17)10-12-30-24-25-18-5-2-3-6-21(18)32-24/h2-3,5-6,8-9,13,17,23H,4,7,10-12,14-15H2,1H3.

What are the key properties of 1-[2-(1,3-benzothiazol-2-yloxy)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one?

1-[2-(1,3-benzothiazol-2-yloxy)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one has a molecular weight of 454.55 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzothiazol-2-yloxy)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 69349982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).