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

C24H26N2O5S — CID 69349982

IUPAC1-[2-(1,3-benzothiazol-2-yloxy)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one
SMILESCOc1ccc(C2CC(=O)N(CCOc3nc4ccccc4s3)C2)cc1OC1CCCO1
InChIInChI=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
InChIKeyBHGJLXSBTMJYKR-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.22
Rot. Bonds8

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 Name1-[2-(1,3-benzothiazol-2-yloxy)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one
PubChem CID69349982
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name1-[2-(1,3-benzothiazol-2-yloxy)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one
SMILESCOc1ccc(C2CC(=O)N(CCOc3nc4ccccc4s3)C2)cc1OC1CCCO1
InChIInChI=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
InChIKeyBHGJLXSBTMJYKR-UHFFFAOYSA-N
XLogP4.22
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).